Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF30 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:-.4501,.0044,-.5036;.0815,-.7518,.5222;-1.4121,.8653,-.0384;.5652,.7203,-1.1825;-1.0244,-.9624,-1.5161;-1.9393,-1.5676,-1.206;1.9988,.9504,-.5713;1.8769,-1.0547,1.7453;4.0149,3.8647,.3799;-4.9081,-.4072,.9523;2.866,1.009,-.0869;3.0264,1.9534,.2638;-2.9749,-2.1728,-.8414;-3.4471,-1.6519,-.1202;2.8766,.298,.6674;-2.8208,-3.0692,-.5258;3.263,3.3707,.7188;3.1084,3.6644,1.6207;2.7747,-.7009,1.7313;3.3768,-1.4509,1.7052;-3.9998,-.7154,1.0107;-3.4474,.0662,1.1146;-1.1319,-.5945,-2.4018; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141294/Gau-19170.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141294/" 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/ CONF30 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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3809 1.3722 1.4157 1.5131 1.5754 1.14 0.9651 1.2536 0.9951 0.965 0.9613 0.9609 1.0201 1.0366 1.5073 1.0072 0.9628 1.569 1.4629 0.9611 0.9621 0.9627 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 14 1 1 1 1 1 1 4 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 14 22 22 111.1972 110.92 107.0547 110.3735 111.198 105.9292 122.7163 117.506 114.3789 111.2617 111.0253 108.8316 112.5371 110.2334 114.3711 108.7736 119.9677 107.4379 123.0512 109.0077 107.2622 117.9702 118.7251 106.7688 111.1146 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 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 8 22 1 1 22 8 22 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.0226 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 172.1502 180.5603 171.9029 175.6509 178.6094 180.6655 182.6628 180.2689 181.4571 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 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 -17.002 106.7011 -132.8269 67.8788 -158.8986 -53.765 79.4575 -173.6993 -40.4768 -106.1155 16.3068 24.0111 -98.7295 -109.2746 127.9848 -116.9151 100.407 120.2614 -22.4165 -7.4863 114.588 114.5461 -123.3796 124.7973 1.4739 -110.9694 125.7072 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 464 308 655.3208143747 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= 2.53D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 37 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00077 0.00163 0.00202 0.00242 0.00376 0.00513 0.00853 0.01478 0.01579 0.01837 0.02005 0.02126 0.02376 0.02453 0.02699 0.02894 0.03071 0.03215 0.03727 0.04115 0.05105 0.05861 0.06233 0.07111 0.08014 0.09411 0.09796 0.10791 0.11340 0.11518 0.11749 0.12533 0.13105 0.13381 0.15134 0.15503 0.16009 0.16088 0.16094 0.17213 0.17909 0.20894 0.25221 0.27381 0.30952 0.38774 0.42133 0.43447 0.45436 0.46209 0.47385 0.50271 0.54448 0.54639 0.55003 0.55197 0.55220 0.55342 0.55924 0.58670 0.71714 1.03617 -3.17913257e-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 2.63460 2.61648 2.68557 2.85698 3.10976 2.11068 1.82471 2.45890 1.86898 1.83744 1.82168 1.81923 1.91276 1.97157 2.92549 1.89011 1.82177 3.06275 2.75200 1.82096 1.82133 1.82810 1.94271 1.93202 1.87784 1.93260 1.92505 1.85069 2.21875 2.04312 1.99012 1.95957 1.95712 1.88375 1.98417 1.92375 2.05180 1.90901 2.17058 1.88232 2.23008 1.90993 1.89697 2.15854 2.23874 1.88565 1.92837 3.07827 2.87801 3.19755 2.88455 2.98001 3.11419 3.13180 3.15976 3.13046 3.16184 -0.42195 1.74123 -2.45366 1.36296 -2.58272 -0.75907 1.57843 -2.85229 -0.51479 -1.96577 0.17358 0.37924 -1.81974 -1.94355 2.14066 -1.95729 1.21444 2.15619 -0.95527 0.10161 2.34968 2.23967 -1.79544 2.41210 0.08635 -1.64726 2.31018 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 -0.00001 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 0.00003 -0.00003 -0.00004 0.00003 -0.00010 -0.00005 0.00000 0.00009 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00000 0.00006 0.00006 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00006 -0.00000 0.00002 0.00002 -0.00001 -0.00005 -0.00004 -0.00004 -0.00000 0.00001 -0.00005 -0.00011 0.00008 -0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00000 -0.00007 -0.00002 0.00001 0.00007 0.00002 0.00010 0.00001 -0.00004 -0.00005 0.00002 0.00003 -0.00014 -0.00004 -0.00004 0.00035 0.00038 0.00041 -0.00048 -0.00063 -0.00048 -0.00063 -0.00050 -0.00065 -0.00046 -0.00049 0.00016 0.00022 0.00030 0.00036 0.00003 -0.00048 0.00008 -0.00043 0.00034 0.00022 0.00032 0.00020 0.00011 0.00002 0.00012 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00008 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 -0.00000 0.00004 0.00007 -0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00002 0.00004 -0.00001 0.00002 0.00008 0.00006 0.00007 -0.00003 0.00002 -0.00002 0.00003 -0.00003 0.00003 -0.00006 -0.00006 0.00004 0.00004 0.00002 0.00002 0.00005 0.00011 0.00004 0.00010 -0.00002 -0.00001 -0.00003 -0.00001 -0.00008 -0.00009 -0.00009 -0.00009 0.00004 -0.00002 -0.00003 -0.00000 -0.00013 -0.00006 0.00001 0.00009 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00005 -0.00001 -0.00000 0.00007 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00002 -0.00001 0.00001 -0.00003 -0.00010 0.00008 -0.00003 -0.00000 -0.00000 0.00002 -0.00006 0.00000 -0.00003 0.00004 0.00001 0.00003 -0.00000 0.00009 0.00002 -0.00006 -0.00002 -0.00003 0.00005 -0.00010 -0.00005 -0.00002 0.00043 0.00044 0.00047 -0.00051 -0.00062 -0.00050 -0.00061 -0.00052 -0.00063 -0.00052 -0.00054 0.00020 0.00026 0.00032 0.00038 0.00008 -0.00037 0.00012 -0.00033 0.00031 0.00021 0.00029 0.00019 0.00003 -0.00006 0.00003 -0.00006 2.63464 2.61646 2.68554 2.85697 3.10963 2.11062 1.82472 2.45899 1.86899 1.83744 1.82168 1.81922 1.91277 1.97158 2.92544 1.89010 1.82177 3.06281 2.75198 1.82096 1.82133 1.82810 1.94272 1.93202 1.87779 1.93260 1.92507 1.85071 2.21876 2.04309 1.99008 1.95955 1.95711 1.88375 1.98413 1.92365 2.05187 1.90898 2.17057 1.88231 2.23010 1.90987 1.89697 2.15851 2.23879 1.88565 1.92841 3.07826 2.87810 3.19757 2.88449 2.97999 3.11416 3.13185 3.15965 3.13041 3.16182 -0.42152 1.74167 -2.45318 1.36245 -2.58334 -0.75957 1.57783 -2.85282 -0.51542 -1.96628 0.17304 0.37944 -1.81948 -1.94322 2.14104 -1.95721 1.21407 2.15630 -0.95560 0.10192 2.34989 2.23996 -1.79525 2.41213 0.08629 -1.64722 2.31012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001663 0.000639 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.124726e-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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3942 1.3846 1.4211 1.5118 1.6456 1.1169 0.9656 1.3012 0.989 0.9723 0.964 0.9627 1.0122 1.0433 1.5481 1.0002 0.964 1.6207 1.4563 0.9636 0.9638 0.9674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 1 1 1 1 1 1 4 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 14 22 22 111.309 110.6965 107.5922 110.7299 110.2973 106.0366 127.1249 117.062 114.0253 112.2751 112.1348 107.9307 113.6843 110.2227 117.5592 109.3783 124.3648 107.8488 127.7744 109.4311 108.6883 123.6751 128.2706 108.0396 110.4877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 22 8 22 1 1 22 8 22 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.3716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.8977 183.206 165.2725 170.7421 178.43 179.4388 181.0408 179.362 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 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 -24.1758 99.7654 -140.5841 78.092 -147.9792 -43.4913 90.4376 -163.4244 -29.4956 -112.6301 9.9452 21.7289 -104.2635 -111.357 122.6507 -112.1447 69.5822 123.5404 -54.7327 5.8217 134.6269 128.3235 -102.8713 138.203 4.9475 -94.3809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0193602019 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:-.4501,.0044,-.5036;.0815,-.7518,.5222;-1.4121,.8653,-.0384;.5652,.7203,-1.1825;-1.0244,-.9624,-1.5161;-1.9393,-1.5676,-1.206;1.9988,.9504,-.5713;1.8769,-1.0547,1.7453;4.0148,3.8647,.3799;-4.9081,-.4072,.9523;2.866,1.0089,-.0869;3.0264,1.9534,.2638;-2.9749,-2.1728,-.8414;-3.4471,-1.6519,-.1202;2.8766,.298,.6674;-2.8208,-3.0692,-.5258;3.263,3.3707,.7188;3.1083,3.6644,1.6207;2.7747,-.7009,1.7313;3.3768,-1.4509,1.7052;-3.9998,-.7154,1.0107;-3.4474,.0662,1.1146;-1.1319,-.5945,-2.4018; 0.000000 1.380880 0.000000 1.372190 2.271563 0.000000 1.415721 2.303731 2.289058 0.000000 1.513129 2.328519 2.382019 2.338730 0.000000 2.276489 2.781363 2.749558 3.392344 1.139979 0.000000 2.626178 2.787394 3.453370 1.575351 3.700185 4.717253 0.000000 3.405094 2.193491 4.205467 3.666504 4.366112 4.851515 3.066263 0.000000 5.968098 6.066590 6.214787 4.922209 7.231147 8.214460 3.669073 5.534907 0.000000 4.707699 5.019889 3.849961 5.982087 4.635065 3.849442 7.202051 6.861841 9.909326 0.000000 3.489934 3.350375 4.280842 2.564656 4.589594 5.566217 0.995065 2.931513 3.113330 7.970065 0.000000 4.058749 4.007159 4.579911 3.109585 5.298923 6.262280 1.661089 3.544683 2.154883 8.306721 1.020133 0.000000 3.350951 3.635947 3.509540 4.584628 2.392621 1.253605 5.879225 5.610837 9.316615 3.173657 6.693973 7.366287 0.000000 3.445600 3.697777 3.237885 4.780620 2.879767 1.859895 6.052549 5.672920 9.293183 2.198704 6.851028 7.419652 1.007159 0.000000 3.539012 2.989296 4.383289 2.990485 4.644786 5.493941 1.652443 1.997725 3.754943 7.821744 1.036591 1.710498 6.528496 6.664183 0.000000 3.881759 3.859040 4.207393 5.124172 2.940498 1.869357 6.276036 5.593321 9.778846 3.691611 7.011745 7.748548 0.962761 1.601688 6.724770 0.000000 5.158830 5.211129 5.357928 4.232921 6.492483 7.426731 3.020002 4.749663 0.961321 9.005168 2.526796 1.507261 8.489766 8.423527 3.097384 8.946219 0.000000 5.529117 5.465483 5.569805 4.795138 6.951725 7.800235 3.660850 4.878717 1.549677 9.015957 3.166395 2.185298 8.782995 8.617878 3.506480 9.225212 0.961058 0.000000 3.986445 2.952599 4.807723 3.923232 5.004685 5.621459 2.937817 0.965035 4.920250 7.727748 2.497533 3.043412 6.468602 6.560699 1.462881 6.481750 4.223970 4.379453 0.000000 4.652122 3.570338 5.598089 4.578005 5.475944 6.062167 3.584392 1.551783 5.515373 8.384216 3.086025 3.713508 6.881135 7.066643 2.094268 6.782814 4.922855 5.123071 0.962128 0.000000 3.925773 4.110575 3.208618 5.264114 3.911357 3.144157 6.423495 5.932214 9.252543 0.960913 7.163646 7.552977 2.570027 1.568997 6.959161 3.048213 8.338439 8.371408 6.812734 7.445627 0.000000 3.406781 3.670560 2.471888 4.669639 3.721464 3.213853 5.769347 5.477511 8.405538 1.544025 6.495511 6.796685 3.010409 2.115867 6.344037 3.593697 7.490362 7.495388 6.299471 7.015697 0.962733 0.000000 2.103961 3.169730 2.791934 2.468941 0.965139 1.740402 3.941961 5.144295 7.356036 5.054140 4.890157 5.557744 2.884891 3.418151 5.126886 3.535020 6.691507 7.231794 5.688197 6.158728 4.459245 4.261815 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:.5052,-.2298,-.4394;.2321,.8698,.35;.9365,-1.2896,.3182;-.6289,-.5986,-1.2024;1.5591,.1926,-1.4395;2.6005,.4274,-1.0396;-2.0837,-.1003,-.8606;-1.3904,2.1151,1.1426;-5.2598,-1.691,.0582;4.4899,-1.3601,1.7983;-2.9429,.2966,-.5534;-3.5368,-.4089,-.1172;3.743,.6247,-.5628;3.8523,.1182,.3008;-2.737,1.0901,.0811;3.9542,1.5511,-.4076;-4.4158,-1.4838,.469;-4.5141,-1.6225,1.4149;-2.3437,2.1586,.9996;-2.5547,3.0647,.7544;3.8042,-.7072,1.6343;2.9603,-1.1602,1.7316;1.604,-.361,-2.2288; 1.3939267 0.3695163 0.3564704 -24.79262 -24.77783 -24.76638 -19.33375 -19.30828 -19.30593 -19.30044 -19.29466 -19.28085 -6.99730 -1.34377 -1.30251 -1.28870 -1.24047 -1.20789 -1.19955 -1.19289 -1.18022 -1.16551 -0.75374 -0.74733 -0.72975 -0.72366 -0.71903 -0.71291 -0.71027 -0.69053 -0.66797 -0.64233 -0.63858 -0.60137 -0.58928 -0.56968 -0.55927 -0.55474 -0.54606 -0.53883 -0.53215 -0.52659 -0.52156 -0.50404 -0.50244 -0.49875 -0.49542 -0.48386 -0.47470 -0.13653 -0.12427 -0.10864 -0.09571 -0.07824 -0.05513 -0.04963 -0.04179 -0.03393 -0.02138 -0.01303 -0.00239 0.00577 0.00806 0.01956 0.02133 0.03027 0.03710 0.04386 0.05033 0.05359 0.05818 0.06535 0.07201 0.07573 0.08052 0.08611 0.09268 0.09632 0.10217 0.10604 0.12482 0.13540 0.13691 0.14464 0.14658 0.15302 0.15816 0.17079 0.17594 0.18288 0.18643 0.19437 0.20859 0.21308 0.21630 0.22956 0.24357 0.25148 0.26154 0.27626 0.29420 0.31029 0.33485 0.34123 0.34676 0.35223 0.36811 0.37078 0.37384 0.38135 0.38550 0.40065 0.41604 0.41959 0.42855 0.43269 0.45832 0.48335 0.48789 0.49547 0.52402 0.52872 0.61806 0.75110 0.75808 0.77224 0.78868 0.80096 0.80313 0.81303 0.84006 0.84934 0.85246 0.86900 0.87479 0.88160 0.89388 0.90072 0.90822 0.92094 0.93509 0.97432 1.04095 1.05378 1.06573 1.08461 1.09680 1.11202 1.12861 1.14478 1.16747 1.18212 1.19558 1.20440 1.21225 1.22296 1.22577 1.25117 1.26542 1.26748 1.27143 1.28822 1.30134 1.30929 1.31795 1.32892 1.33330 1.35827 1.36616 1.38807 1.42512 1.43319 1.44675 1.45134 1.46437 1.49931 1.52163 1.53204 1.56401 1.59353 1.60311 1.66019 1.71604 1.74472 1.75094 1.77687 1.82203 1.83884 1.84924 1.85575 1.87682 1.89190 1.89931 1.91943 1.93883 1.95980 1.96658 2.01398 2.07667 2.09684 2.11359 2.14942 2.17215 2.18341 2.22687 2.23079 2.32305 2.35355 2.37030 2.40517 2.41925 2.46111 2.47375 2.50907 2.57388 2.59223 2.59893 2.62206 2.70677 2.95491 2.96423 2.98067 3.00498 3.00638 3.01932 3.04095 3.05801 3.09567 3.12693 3.12936 3.14578 3.15012 3.16166 3.17224 3.20521 3.31464 3.44913 3.47329 3.51518 3.53791 3.56342 3.63412 3.64063 3.65816 3.67221 3.68267 3.68303 3.68986 3.70062 3.71087 3.71257 3.73152 3.73699 3.75448 3.77685 3.79956 3.84499 3.91997 3.97256 4.12576 4.15339 4.25766 4.52005 4.54383 4.77866 4.79435 4.81323 4.85191 4.89419 4.93060 5.11550 5.14305 5.21767 5.22118 5.35445 5.45926 5.46199 5.48460 5.55782 5.62043 5.69249 5.80412 6.17196 6.19133 6.20230 6.27706 6.30651 6.34967 6.36561 6.47161 6.50813 14.42969 49.68459 49.71474 49.71600 49.74322 49.75164 49.77937 66.69656 66.71111 66.71744 1-A. -3.1832 0.9706 1.3594 3.5948 23.5135 -38.5835 -50.1273 2.9661 -4.1779 -3.3161 45.2459 -16.8511 -28.3949 2.9661 -4.1779 -3.3161 -119.7208 43.2774 -4.9567 -21.6110 -68.2879 56.4288 7.0841 -19.8732 18.7661 -9.3794 -805.3844 -301.3597 -326.4411 307.2589 31.7823 -67.8493 10.2389 -33.0180 -17.8341 -201.1923 -402.8121 -112.6830 -127.0364 -8.8488 -10.7869 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:-.4168,-.236,-.4477;.2298,-1.1191,.4158;-1.3836,.4998,.2164;.5209,.6226,-1.0827;-1.0471,-1.0551,-1.5511;-2.0008,-1.584,-1.31;2.0157,1.0391,-.535;1.7574,-1.104,1.5072;4.1662,3.971,.4049;-4.6905,-.2635,1.2957;2.8722,1.0908,-.0432;3.0633,2.0263,.2927;-3.1405,-2.1247,-.9908;-3.5489,-1.6395,-.2174;2.8534,.3704,.7113;-3.1508,-3.0726,-.8153;3.4321,3.4559,.7584;3.0055,3.9817,1.4441;2.598,-.659,1.7093;3.2452,-1.3245,1.9683;-3.8492,-.6478,1.0288;-3.174,.043,1.0822;-1.0846,-.6033,-2.4037; 0.000000 1.394170 0.000000 1.384581 2.294284 0.000000 1.421142 2.315992 2.308611 0.000000 1.511846 2.345953 2.378029 2.343588 0.000000 2.251596 2.858363 2.655756 3.358499 1.116923 0.000000 2.747855 2.958274 3.522876 1.645616 3.846925 4.859399 0.000000 3.049895 1.877406 3.755490 3.349199 4.149750 4.721299 2.971469 0.000000 6.279301 6.434635 6.548631 5.168475 7.501034 8.475292 3.755524 5.724733 0.000000 4.615723 5.071106 3.561397 5.796620 4.691026 3.970870 7.072635 6.505905 9.857296 0.000000 3.569571 3.475162 4.304480 2.613187 4.715899 5.701392 0.989023 2.909162 3.189155 7.798860 0.000000 4.216345 4.235303 4.702228 3.213431 5.458017 6.422484 1.660448 3.602659 2.238451 8.146889 1.012191 0.000000 3.358683 3.787992 3.381192 4.578402 2.416702 1.301194 6.066640 5.592046 9.617359 3.330937 6.884075 7.574031 0.000000 3.439875 3.866562 3.074656 4.735897 2.894707 1.895588 6.183900 5.605113 9.559682 2.342297 6.979658 7.577586 1.000201 0.000000 3.522108 3.031364 4.267744 2.953411 4.729083 5.609684 1.643781 2.002090 3.844695 7.593054 1.043312 1.720883 6.711898 6.774321 0.000000 3.956803 4.093954 4.117011 5.216056 3.006263 1.945048 6.608917 5.775788 10.229364 3.836425 7.362554 8.114324 0.964039 1.603012 7.087691 0.000000 5.467962 5.594874 5.676485 4.460092 6.763544 7.693819 3.085438 4.915034 0.963993 8.949808 2.559256 1.548104 8.797827 8.697643 3.139671 9.403845 0.000000 5.751553 5.897500 5.735420 4.882827 7.124896 7.976554 3.681789 5.236989 1.557967 8.790521 3.253806 2.269965 8.999509 8.793130 3.688078 9.631664 0.963609 0.000000 3.730980 2.737297 4.407278 3.708323 4.906455 5.578546 2.873847 0.972332 5.059399 7.310939 2.491554 3.071516 6.509124 6.515916 1.456297 6.726619 4.304908 4.666124 0.000000 4.520198 3.397777 5.274734 4.530078 5.557215 6.191538 3.655752 1.573184 5.597755 8.034558 3.165225 3.750855 7.083347 7.143951 2.146218 7.191197 4.934689 5.337450 0.963806 0.000000 3.759097 4.151645 2.838352 5.016947 3.830623 3.124550 6.299860 5.645403 9.271939 0.962693 7.024907 7.448197 2.600500 1.620736 6.786920 3.125412 8.362406 8.282021 6.482980 7.188255 0.000000 3.165491 3.657902 2.040563 4.321429 3.558598 3.121797 5.526364 5.080784 8.352647 1.561865 6.238687 6.592514 2.999561 2.158743 6.047665 3.647958 7.442640 7.336984 5.848196 6.622769 0.967391 0.000000 2.099229 3.153313 2.858538 2.413552 0.965594 1.731330 3.975083 4.860238 7.508840 5.177276 4.908997 5.602692 2.921954 3.453477 5.114556 3.590255 6.846599 7.249598 5.520902 6.195257 4.407638 4.115188 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:.5613,.0199,-.4243;.2788,1.1045,.4048;.9891,-1.0749,.3075;-.5704,-.3153,-1.2159;1.636,.4543,-1.3949;2.6842,.4877,-1.0107;-2.149,.0024,-.8768;-1.2185,1.796,1.3019;-5.5019,-1.6128,-.373;4.1041,-1.9094,1.8187;-2.9922,.3512,-.4953;-3.6309,-.3911,-.2394;3.8911,.4467,-.5262;3.9268,-.1688,.2613;-2.7483,.9856,.2963;4.3082,1.2849,-.2963;-4.6682,-1.4905,.0953;-4.6234,-2.1507,.7958;-2.188,1.787,1.3755;-2.4895,2.6762,1.5929;3.5738,-1.183,1.4752;2.6579,-1.4868,1.4071;1.577,.0324,-2.2614; 1.4504391 0.3615288 0.3529367 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= 2.54D-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 -1.25237857e+00 3.81845878e-01 5.34827595e-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 -0.003668025 -0.001114065 -0.003419237 0.006568336 -0.005915027 0.006792036 -0.007737245 0.002436715 0.001722900 0.004553405 0.002654351 -0.003523978 -0.000241767 -0.000223154 -0.001743353 0.002256448 0.001997117 -0.000266556 0.000759454 0.000204326 -0.000201639 -0.004837047 -0.001260267 -0.000182931 0.002363947 0.002442278 -0.001453972 -0.003541187 0.000998140 0.000983168 -0.000198777 0.000657130 -0.000105007 -0.000388995 -0.001880024 -0.000855760 -0.002071597 -0.001291527 0.000867753 0.000221552 -0.000982434 -0.000391799 0.000221788 0.001306505 -0.001150931 -0.000469195 -0.002308155 0.000134738 -0.000263533 -0.001327504 -0.000533280 -0.001039726 0.001650032 0.002992609 0.000690258 0.001212003 -0.000474230 0.002106605 -0.002270588 0.001205786 0.000516787 -0.001833914 -0.000985212 0.003160701 0.003900997 0.000591110 0.001037813 0.000947065 -0.000002216 0.007737245 0.002429936 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902111249406 -783.902111468910 -0.000000219504 -783.902111469708 -0.000000000798 -783.902111471469 -0.000000001761 -783.902111471547 -0.000000000078 -783.902111472 5 7.815384223194e+02 -3.158983949315e+03 9.374930125680e+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) PT9547.100S Wed Jun 28 10:20:37 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 0.918529 -0.384482 -0.326688 -0.423622 -0.776350 0.594050 0.395377 0.339989 0.325613 0.311801 -0.633934 0.537150 -0.655985 0.465453 0.494187 0.312700 -0.604541 0.317721 -0.577707 0.316650 -0.583596 0.312823 0.324863 1.00000 -24.79917 -24.78632 -24.77904 -19.34252 -19.31303 -19.30551 -19.29832 -19.28940 -19.26629 -7.01117 -1.34873 -1.30820 -1.29857 -1.24667 -1.21188 -1.19337 -1.18553 -1.17697 -1.15234 -0.76183 -0.75056 -0.73990 -0.73069 -0.71583 -0.70847 -0.70536 -0.68499 -0.66875 -0.64887 -0.64477 -0.59982 -0.58837 -0.56981 -0.56320 -0.55561 -0.55011 -0.54194 -0.53967 -0.53376 -0.52051 -0.51252 -0.49920 -0.49777 -0.49343 -0.48734 -0.46048 -0.13548 -0.12263 -0.10415 -0.09413 -0.07842 -0.05535 -0.04783 -0.04376 -0.03191 -0.02083 -0.00444 0.00183 0.00511 0.00995 0.02202 0.02533 0.03062 0.03454 0.03605 0.05029 0.05456 0.05749 0.06821 0.07082 0.07429 0.07696 0.08592 0.09029 0.09477 0.09975 0.11315 0.12656 0.13002 0.13809 0.13830 0.14372 0.14577 0.15154 0.16900 0.17159 0.18086 0.18362 0.19027 0.19653 0.20823 0.21642 0.23286 0.23853 0.24631 0.26514 0.28218 0.30933 0.31856 0.33789 0.34469 0.35515 0.36301 0.36873 0.37151 0.38296 0.38732 0.39264 0.39579 0.40329 0.41897 0.42715 0.44586 0.46178 0.47358 0.48664 0.51211 0.52124 0.52950 0.62758 0.74926 0.75730 0.77741 0.79421 0.79459 0.81502 0.82231 0.83588 0.84860 0.86708 0.87508 0.87779 0.88180 0.89826 0.90872 0.91585 0.92803 0.94705 0.96638 1.02679 1.05480 1.07282 1.09132 1.10071 1.12671 1.13286 1.14396 1.16685 1.18852 1.20056 1.21208 1.22454 1.23087 1.23787 1.24987 1.25850 1.26815 1.28147 1.28973 1.29504 1.30486 1.31263 1.31479 1.32423 1.33978 1.34671 1.36545 1.37634 1.39133 1.43464 1.44782 1.46251 1.48480 1.50739 1.52554 1.59253 1.61339 1.62949 1.67199 1.72454 1.75179 1.75763 1.77997 1.81775 1.85938 1.86785 1.87362 1.88145 1.88638 1.89935 1.90692 1.93279 1.96761 2.04681 2.07264 2.08368 2.09298 2.11089 2.14694 2.17790 2.18337 2.21177 2.25450 2.29297 2.33143 2.36605 2.39100 2.42872 2.47496 2.50823 2.52115 2.54330 2.58402 2.58832 2.61945 2.69326 2.88855 2.95595 2.96935 2.98330 2.99851 3.01972 3.03808 3.04281 3.08058 3.10781 3.13227 3.14184 3.15520 3.17050 3.18936 3.19850 3.30551 3.48204 3.50665 3.52454 3.55476 3.57528 3.63101 3.63288 3.65262 3.65928 3.67374 3.67838 3.69087 3.69547 3.70299 3.71412 3.72334 3.73754 3.74465 3.76072 3.78653 3.83739 3.86492 3.94802 4.10198 4.12309 4.23622 4.51630 4.53711 4.76610 4.79590 4.81889 4.84144 4.87320 4.91205 5.12013 5.13971 5.20205 5.22065 5.34296 5.46033 5.47925 5.50389 5.53705 5.58007 5.66990 5.75336 6.16526 6.17906 6.20226 6.27326 6.30244 6.34623 6.39172 6.49146 6.52481 14.40406 49.67930 49.71786 49.72382 49.73896 49.74943 49.77956 66.68673 66.69629 66.70620 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 0.967936 -0.366024 -0.347595 -0.463235 -0.773159 0.596494 0.388856 0.348007 0.330017 0.319360 -0.612767 0.560455 -0.657863 0.447579 0.484932 0.317376 -0.635628 0.324817 -0.601787 0.327272 -0.610284 0.317045 0.338196 1.00000 -1.52020421e+00 -2.76820502e-01 2.82829786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8640 -0.7036 0.7189 3.9928 22.5791 -37.2940 -49.8363 7.6117 -1.8845 -0.8362 44.0962 -15.7769 -28.3193 7.6117 -1.8845 -0.8362 -138.8428 6.0795 -11.2521 -28.8000 -76.5282 29.1831 8.3437 -6.4206 35.2420 -24.4083 -807.3205 -290.6491 -326.4300 442.3616 141.8022 -22.6928 13.8466 -17.8051 -2.9979 -141.1352 -440.0752 -81.8486 -71.7860 -22.5628 -37.4899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9021115 8.436E-9 4.273E-6 17.8416414,1.8971414,-19.7387828,20.818497,6.8861371,5.0622683 C01 [X(B1F3H13O6)] 1.1774555 0.9214547 0.481833 -0.000002769 -0.000003953 -0.000015632 0.000000217 -0.000001027 0.000005248 0.000000158 0.000000028 0.000001499 0.000002370 0.000003798 0.000004945 -0.000005481 0.000001002 0.000009979 0.000010971 0.000000724 -0.000000593 -0.000004801 -0.000001815 -0.000003671 -0.000000873 0.000001593 -0.000003121 0.000000341 -0.000004605 -0.000003073 0.000001980 0.000002711 0.000003581 0.000004029 0.000001735 -0.000003197 -0.000000744 0.000003024 -0.000000091 -0.000000924 0.000003744 -0.000003644 0.000003882 -0.000002331 -0.000000070 -0.000005999 -0.000012331 0.000007842 -0.000001183 -0.000001885 0.000002144 0.000002177 0.000008202 0.000002764 -0.000002421 -0.000004441 0.000000298 0.000005091 0.000004873 -0.000000785 -0.000000712 -0.000000264 -0.000000244 -0.000006062 -0.000000107 -0.000002143 0.000000374 -0.000001498 -0.000000679 0.000000378 0.000002824 -0.000001355 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:-.4168,-.236,-.4477;.2298,-1.1191,.4158;-1.3836,.4998,.2164;.5209,.6226,-1.0827;-1.0471,-1.0551,-1.5511;-2.0008,-1.584,-1.31;2.0157,1.0391,-.535;1.7574,-1.104,1.5072;4.1662,3.971,.4049;-4.6905,-.2635,1.2957;2.8722,1.0908,-.0432;3.0633,2.0263,.2927;-3.1405,-2.1247,-.9908;-3.5489,-1.6395,-.2174;2.8534,.3704,.7113;-3.1508,-3.0726,-.8153;3.4321,3.4559,.7584;3.0055,3.9817,1.4441;2.598,-.659,1.7093;3.2452,-1.3245,1.9683;-3.8492,-.6478,1.0288;-3.174,.043,1.0822;-1.0846,-.6033,-2.4037; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF30 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:-.4168,-.236,-.4477;.2298,-1.1191,.4158;-1.3836,.4998,.2164;.5209,.6226,-1.0827;-1.0471,-1.0551,-1.5511;-2.0008,-1.584,-1.31;2.0157,1.0391,-.535;1.7574,-1.104,1.5072;4.1662,3.971,.4049;-4.6905,-.2635,1.2957;2.8722,1.0908,-.0432;3.0633,2.0263,.2927;-3.1405,-2.1247,-.9908;-3.5489,-1.6395,-.2174;2.8534,.3704,.7113;-3.1508,-3.0726,-.8153;3.4321,3.4559,.7584;3.0055,3.9817,1.4441;2.598,-.659,1.7093;3.2452,-1.3245,1.9683;-3.8492,-.6478,1.0288;-3.174,.043,1.0822;-1.0846,-.6033,-2.4037; Optimization basicity/ CONF30 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/CONF30/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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3942 1.3846 1.4211 1.5118 1.6456 1.1169 0.9656 1.3012 0.989 0.9723 0.964 0.9627 1.0122 1.0433 1.5481 1.0002 0.964 1.6207 1.4563 0.9636 0.9638 0.9674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 1 1 1 1 1 1 4 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 14 22 22 111.309 110.6965 107.5922 110.7299 110.2973 106.0366 127.1249 117.062 114.0253 112.2751 112.1348 107.9307 113.6843 110.2227 117.5592 109.3783 124.3648 107.8488 127.7744 109.4311 108.6883 123.6751 128.2706 108.0396 110.4877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 8 22 1 1 22 8 22 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.3716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.8977 183.206 165.2725 170.7421 178.43 179.4388 181.0408 179.362 181.1603 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 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 -24.1758 99.7654 -140.5841 78.092 -147.9792 -43.4913 90.4376 -163.4244 -29.4956 -112.6301 9.9452 21.7289 -104.2635 -111.357 122.6507 -112.1447 69.5822 123.5404 -54.7327 5.8217 134.6269 128.3235 -102.8713 138.203 4.9475 -94.3809 132.3636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00050 0.00059 0.00103 0.00110 0.00144 0.00258 0.00519 0.00594 0.00764 0.00856 0.01033 0.01110 0.01192 0.01560 0.01874 0.02034 0.02103 0.02268 0.02299 0.02510 0.02812 0.03078 0.03275 0.03670 0.03893 0.03970 0.04403 0.04407 0.04984 0.05652 0.06241 0.07710 0.07818 0.08145 0.08279 0.08975 0.09546 0.10160 0.10294 0.10414 0.13041 0.15094 0.18755 0.24584 0.26041 0.28786 0.29224 0.33880 0.39373 0.40297 0.41892 0.43918 0.49664 0.51789 0.52690 0.53315 0.53356 0.53507 0.53765 0.53923 0.59432 1.00045 Angle between quadratic step and forces= 76.94 degrees. 1 2 3 0.00199735 0.00000226 0.00000000 0.00000066 0.00000003 0.00000003 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 2.63460 2.61648 2.68557 2.85698 3.10976 2.11068 1.82471 2.45890 1.86898 1.83744 1.82168 1.81923 1.91276 1.97157 2.92549 1.89011 1.82177 3.06275 2.75200 1.82096 1.82133 1.82810 1.94271 1.93202 1.87784 1.93260 1.92505 1.85069 2.21875 2.04312 1.99012 1.95957 1.95712 1.88375 1.98417 1.92375 2.05180 1.90901 2.17058 1.88232 2.23008 1.90993 1.89697 2.15854 2.23874 1.88565 1.92837 3.07827 2.87801 3.19755 2.88455 2.98001 3.11419 3.13180 3.15976 3.13046 3.16184 -0.42195 1.74123 -2.45366 1.36296 -2.58272 -0.75907 1.57843 -2.85229 -0.51479 -1.96577 0.17358 0.37924 -1.81974 -1.94355 2.14066 -1.95729 1.21444 2.15619 -0.95527 0.10161 2.34968 2.23967 -1.79544 2.41210 0.08635 -1.64726 2.31018 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 -0.00001 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 0.00002 -0.00005 -0.00004 0.00004 -0.00019 -0.00030 0.00001 0.00044 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00008 0.00001 -0.00006 0.00000 0.00032 -0.00024 -0.00000 0.00000 -0.00000 0.00003 0.00003 -0.00010 0.00002 0.00001 -0.00000 0.00013 -0.00013 -0.00003 -0.00013 -0.00007 0.00001 0.00001 -0.00001 0.00017 -0.00004 -0.00003 0.00006 -0.00002 -0.00017 -0.00001 -0.00005 0.00054 -0.00001 0.00006 -0.00009 0.00020 -0.00001 -0.00016 0.00010 -0.00017 0.00025 0.00004 -0.00008 0.00005 0.00238 0.00245 0.00248 -0.00096 -0.00134 -0.00094 -0.00133 -0.00098 -0.00136 -0.00203 -0.00204 0.00057 0.00046 0.00098 0.00087 0.00036 0.00003 0.00040 0.00007 0.00060 0.00036 0.00056 0.00033 0.00043 -0.00030 0.00060 -0.00013 0.00002 -0.00005 -0.00004 0.00004 -0.00019 -0.00030 0.00001 0.00044 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00008 0.00001 -0.00006 0.00000 0.00032 -0.00024 -0.00000 0.00000 -0.00000 0.00003 0.00003 -0.00010 0.00002 0.00001 -0.00000 0.00013 -0.00013 -0.00003 -0.00013 -0.00007 0.00001 0.00001 -0.00001 0.00017 -0.00004 -0.00003 0.00006 -0.00002 -0.00017 -0.00001 -0.00005 0.00054 -0.00001 0.00006 -0.00009 0.00020 -0.00001 -0.00016 0.00010 -0.00017 0.00025 0.00004 -0.00008 0.00005 0.00238 0.00245 0.00248 -0.00096 -0.00134 -0.00094 -0.00133 -0.00098 -0.00136 -0.00203 -0.00204 0.00057 0.00046 0.00098 0.00087 0.00036 0.00003 0.00040 0.00007 0.00060 0.00036 0.00056 0.00033 0.00043 -0.00030 0.00060 -0.00013 2.63462 2.61643 2.68553 2.85702 3.10958 2.11038 1.82472 2.45934 1.86899 1.83744 1.82168 1.81922 1.91277 1.97166 2.92550 1.89005 1.82177 3.06307 2.75176 1.82095 1.82133 1.82810 1.94274 1.93205 1.87774 1.93262 1.92506 1.85069 2.21888 2.04298 1.99009 1.95944 1.95705 1.88376 1.98417 1.92374 2.05197 1.90897 2.17054 1.88238 2.23006 1.90976 1.89696 2.15849 2.23929 1.88564 1.92843 3.07817 2.87821 3.19753 2.88439 2.98011 3.11402 3.13205 3.15980 3.13038 3.16189 -0.41957 1.74369 -2.45118 1.36200 -2.58407 -0.76001 1.57711 -2.85327 -0.51616 -1.96779 0.17153 0.37981 -1.81928 -1.94257 2.14153 -1.95693 1.21447 2.15658 -0.95519 0.10221 2.35005 2.24023 -1.79512 2.41253 0.08605 -1.64666 2.31005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.006145 0.001997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.792107e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 656.0699225106 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) -0.0195195549 0.000000 1.394170 0.000000 1.384581 2.294284 0.000000 1.421142 2.315992 2.308611 0.000000 1.511846 2.345953 2.378029 2.343588 0.000000 2.251596 2.858363 2.655756 3.358499 1.116923 0.000000 2.747855 2.958274 3.522876 1.645616 3.846925 4.859399 0.000000 3.049895 1.877406 3.755490 3.349199 4.149750 4.721299 2.971469 0.000000 6.279301 6.434635 6.548631 5.168475 7.501034 8.475292 3.755524 5.724733 0.000000 4.615723 5.071106 3.561397 5.796620 4.691026 3.970870 7.072635 6.505905 9.857296 0.000000 3.569571 3.475162 4.304480 2.613187 4.715899 5.701392 0.989023 2.909162 3.189155 7.798860 0.000000 4.216345 4.235303 4.702228 3.213431 5.458017 6.422484 1.660448 3.602659 2.238451 8.146889 1.012191 0.000000 3.358683 3.787992 3.381192 4.578402 2.416702 1.301194 6.066640 5.592046 9.617359 3.330937 6.884075 7.574031 0.000000 3.439875 3.866562 3.074656 4.735897 2.894707 1.895588 6.183900 5.605113 9.559682 2.342297 6.979658 7.577586 1.000201 0.000000 3.522108 3.031364 4.267744 2.953411 4.729083 5.609684 1.643781 2.002090 3.844695 7.593054 1.043312 1.720883 6.711898 6.774321 0.000000 3.956803 4.093954 4.117011 5.216056 3.006263 1.945048 6.608917 5.775788 10.229364 3.836425 7.362554 8.114324 0.964039 1.603012 7.087691 0.000000 5.467962 5.594874 5.676485 4.460092 6.763544 7.693819 3.085438 4.915034 0.963993 8.949808 2.559256 1.548104 8.797827 8.697643 3.139671 9.403845 0.000000 5.751553 5.897500 5.735420 4.882827 7.124896 7.976554 3.681789 5.236989 1.557967 8.790521 3.253806 2.269965 8.999509 8.793130 3.688078 9.631664 0.963609 0.000000 3.730980 2.737297 4.407278 3.708323 4.906455 5.578546 2.873847 0.972332 5.059399 7.310939 2.491554 3.071516 6.509124 6.515916 1.456297 6.726619 4.304908 4.666124 0.000000 4.520198 3.397777 5.274734 4.530078 5.557215 6.191538 3.655752 1.573184 5.597755 8.034558 3.165225 3.750855 7.083347 7.143951 2.146218 7.191197 4.934689 5.337450 0.963806 0.000000 3.759097 4.151645 2.838352 5.016947 3.830623 3.124550 6.299860 5.645403 9.271939 0.962693 7.024907 7.448197 2.600500 1.620736 6.786920 3.125412 8.362406 8.282021 6.482980 7.188255 0.000000 3.165491 3.657902 2.040563 4.321429 3.558598 3.121797 5.526364 5.080784 8.352647 1.561865 6.238687 6.592514 2.999561 2.158743 6.047665 3.647958 7.442640 7.336984 5.848196 6.622769 0.967391 0.000000 2.099229 3.153313 2.858538 2.413552 0.965594 1.731330 3.975083 4.860238 7.508840 5.177276 4.908997 5.602692 2.921954 3.453477 5.114556 3.590255 6.846599 7.249598 5.520902 6.195257 4.407638 4.115188 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:.5613,.0199,-.4243;.2788,1.1045,.4048;.9891,-1.0749,.3075;-.5704,-.3153,-1.2159;1.636,.4543,-1.3949;2.6842,.4877,-1.0107;-2.149,.0024,-.8768;-1.2185,1.796,1.3019;-5.5019,-1.6128,-.373;4.1041,-1.9094,1.8187;-2.9922,.3512,-.4953;-3.6309,-.3911,-.2394;3.8911,.4467,-.5262;3.9268,-.1688,.2613;-2.7483,.9856,.2963;4.3082,1.2849,-.2963;-4.6682,-1.4905,.0953;-4.6234,-2.1507,.7958;-2.188,1.787,1.3755;-2.4895,2.6762,1.5929;3.5738,-1.183,1.4752;2.6579,-1.4868,1.4071;1.577,.0324,-2.2614; 1.4504391 0.3615288 0.3529367 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= 2.54D-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 -783.902111471555 -783.902111472 1 7.815384260131e+02 -3.158983943126e+03 9.374930026857e+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= 2.82D+01 1.08D+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= 1.99D+00 1.99D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.03D-02 1.19D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.04D-05 8.25D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.05D-07 3.17D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.03D-10 9.36D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.78D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.901 2.100 59.582 1.689 -0.036 58.312 76.933 2.035 71.836 2.945 0.229 70.021 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2722.800S Wed Jun 28 10:26:48 2023 -24.79917 -24.78632 -24.77905 -19.34252 -19.31303 -19.30551 -19.29832 -19.28940 -19.26629 -7.01117 -1.34873 -1.30820 -1.29857 -1.24667 -1.21188 -1.19337 -1.18553 -1.17697 -1.15234 -0.76183 -0.75056 -0.73990 -0.73069 -0.71583 -0.70847 -0.70536 -0.68499 -0.66875 -0.64887 -0.64477 -0.59982 -0.58837 -0.56981 -0.56320 -0.55561 -0.55011 -0.54194 -0.53967 -0.53376 -0.52051 -0.51252 -0.49920 -0.49777 -0.49343 -0.48734 -0.46048 -0.13548 -0.12263 -0.10415 -0.09413 -0.07842 -0.05535 -0.04783 -0.04376 -0.03191 -0.02083 -0.00444 0.00183 0.00511 0.00995 0.02202 0.02533 0.03062 0.03454 0.03605 0.05029 0.05456 0.05749 0.06821 0.07082 0.07429 0.07696 0.08592 0.09029 0.09477 0.09975 0.11315 0.12656 0.13002 0.13809 0.13830 0.14372 0.14577 0.15154 0.16900 0.17159 0.18086 0.18362 0.19027 0.19653 0.20823 0.21642 0.23286 0.23853 0.24631 0.26514 0.28218 0.30933 0.31856 0.33789 0.34469 0.35515 0.36301 0.36873 0.37151 0.38296 0.38732 0.39264 0.39579 0.40329 0.41897 0.42715 0.44586 0.46178 0.47358 0.48664 0.51211 0.52124 0.52950 0.62758 0.74926 0.75730 0.77741 0.79421 0.79459 0.81502 0.82231 0.83588 0.84860 0.86708 0.87508 0.87779 0.88180 0.89826 0.90872 0.91585 0.92803 0.94705 0.96638 1.02679 1.05480 1.07282 1.09132 1.10071 1.12671 1.13286 1.14396 1.16685 1.18852 1.20056 1.21208 1.22454 1.23087 1.23787 1.24987 1.25850 1.26815 1.28147 1.28973 1.29504 1.30486 1.31263 1.31479 1.32423 1.33978 1.34671 1.36545 1.37634 1.39133 1.43464 1.44782 1.46251 1.48480 1.50739 1.52554 1.59253 1.61339 1.62949 1.67199 1.72454 1.75179 1.75763 1.77997 1.81775 1.85938 1.86785 1.87362 1.88145 1.88638 1.89935 1.90692 1.93279 1.96761 2.04681 2.07264 2.08368 2.09298 2.11089 2.14694 2.17790 2.18337 2.21177 2.25450 2.29297 2.33143 2.36606 2.39100 2.42872 2.47496 2.50823 2.52115 2.54330 2.58402 2.58832 2.61945 2.69326 2.88855 2.95595 2.96935 2.98330 2.99851 3.01972 3.03808 3.04281 3.08058 3.10781 3.13227 3.14184 3.15520 3.17050 3.18936 3.19850 3.30551 3.48204 3.50665 3.52454 3.55477 3.57528 3.63101 3.63288 3.65262 3.65928 3.67374 3.67838 3.69087 3.69547 3.70299 3.71412 3.72334 3.73754 3.74465 3.76072 3.78653 3.83739 3.86492 3.94802 4.10198 4.12309 4.23622 4.51630 4.53711 4.76610 4.79590 4.81889 4.84144 4.87320 4.91205 5.12013 5.13971 5.20205 5.22065 5.34296 5.46033 5.47925 5.50389 5.53705 5.58007 5.66990 5.75336 6.16526 6.17906 6.20226 6.27326 6.30244 6.34623 6.39171 6.49146 6.52481 14.40406 49.67931 49.71786 49.72382 49.73896 49.74943 49.77956 66.68673 66.69629 66.70620 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 0.967936 -0.366024 -0.347596 -0.463235 -0.773159 0.596494 0.388855 0.348007 0.330017 0.319360 -0.612766 0.560455 -0.657865 0.447579 0.484932 0.317377 -0.635628 0.324817 -0.601786 0.327272 -0.610284 0.317045 0.338196 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 0.967936 -0.366024 -0.347596 -0.463235 0.161531 0.821477 0.107091 0.019206 0.073492 0.026122 1.00000 -1.52020580e+00 -2.76818792e-01 2.82829202e-01 7.19013034e+01 2.10016100e+00 5.95824402e+01 1.68891795e+00 -3.56752504e-02 5.83117704e+01 -2.4441 -0.9840 -0.0012 -0.0010 -0.0006 1.2617 13.8860 19.2455 22.8104 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 13.8832 19.2452 22.8089 47.0204 48.7103 60.1503 75.3738 96.5520 102.9627 122.3651 157.8324 174.8452 187.4672 209.2450 248.0155 261.5844 308.9801 318.2514 337.3535 345.2145 355.8048 368.7574 379.1954 416.7998 439.2851 441.9164 464.7382 500.6112 502.0524 522.6909 568.4253 604.0512 659.3382 742.6299 793.0539 874.6334 954.8896 966.9175 972.1475 1100.9503 1140.8322 1253.4868 1444.5901 1524.9142 1603.8829 1615.7231 1618.2824 1636.7090 1669.8536 1771.5904 1787.5930 2463.9237 2972.9198 3168.0587 3406.4082 3698.1139 3770.5242 3809.6982 3826.4744 3852.6735 3868.4162 3893.6996 3904.6301 5.6752 6.3377 6.7417 5.7236 5.9530 8.1182 4.8141 6.4058 1.0317 5.7856 3.6572 1.2327 5.2499 1.1856 1.4505 1.6126 4.7689 2.3938 1.9599 5.6715 1.2692 1.6579 1.7066 1.2497 5.7942 1.2680 1.3808 3.4352 5.3008 3.3000 1.1670 1.2348 1.0412 10.5488 1.1076 2.0225 2.1829 1.4309 1.0499 4.3457 3.1088 1.0855 1.1067 1.1791 1.0925 1.0890 1.0819 1.0940 1.0386 1.0704 1.0497 1.1051 1.0731 1.0676 1.0638 1.0536 1.0481 1.0440 1.0658 1.0667 1.0752 1.0803 1.0849 0.0006 0.0014 0.0021 0.0075 0.0083 0.0173 0.0161 0.0352 0.0064 0.0510 0.0537 0.0222 0.1087 0.0306 0.0526 0.0650 0.2682 0.1429 0.1314 0.3982 0.0947 0.1328 0.1446 0.1279 0.6588 0.1459 0.1757 0.5072 0.7872 0.5312 0.2222 0.2655 0.2667 3.4277 0.4104 0.9116 1.1727 0.7882 0.5846 3.1035 2.3839 1.0049 1.3607 1.6154 1.6558 1.6750 1.6694 1.7266 1.7063 1.9793 1.9763 3.9529 5.5880 6.3129 7.2730 8.4898 8.7792 8.9274 9.1946 9.3286 9.4796 9.6499 9.7450 3.4447 3.0459 3.4136 5.6661 2.1403 1.8808 3.2806 4.3205 17.6000 2.5666 20.4043 266.0295 36.5640 78.9014 98.1016 162.3802 38.5360 109.1777 6.7193 8.7901 102.6951 83.4205 56.6387 137.1859 40.8449 261.5257 49.7450 124.7653 24.8842 242.9204 135.6596 55.7637 26.1884 43.6964 69.8871 453.6472 71.1648 500.9994 65.8564 166.2462 374.8796 281.0461 784.2624 1449.9596 232.6197 79.3579 73.5473 44.7406 26.5734 1125.8438 5.1363 2658.6885 1818.5174 1222.0182 902.4505 325.0353 108.7575 53.7154 150.4725 126.8099 216.0695 187.5514 168.6486 -0.01 0.11 -0.03 -0.02 0.11 -0.03 -0.09 0.09 -0.02 0.01 0.16 -0.09 0.05 0.08 0.03 0.05 -0.03 0.05 -0.01 0.02 -0.04 -0.06 0.11 -0.09 0.19 -0.31 0.23 -0.17 -0.27 -0.05 -0.02 -0.05 -0.01 0.07 -0.10 0.06 0.03 -0.15 0.06 -0.02 -0.19 0.04 -0.03 0.01 -0.04 0.09 -0.19 0.11 0.21 -0.20 0.17 0.30 -0.14 0.23 -0.06 0.09 -0.10 -0.08 0.09 -0.15 -0.11 -0.21 -0.01 -0.13 -0.12 -0.02 0.02 0.16 -0.00 0.00 0.01 0.12 -0.10 -0.00 0.11 0.11 0.06 0.13 0.03 -0.09 0.13 -0.04 0.09 0.10 -0.02 0.05 0.04 0.01 -0.07 0.01 -0.16 0.11 -0.07 -0.04 -0.02 -0.10 0.26 -0.24 -0.33 -0.02 -0.04 -0.09 -0.04 -0.01 -0.07 0.02 -0.00 -0.07 0.10 -0.08 -0.14 -0.08 0.04 -0.13 0.05 -0.03 -0.03 -0.07 0.02 -0.05 -0.14 0.10 0.03 -0.17 0.14 -0.16 -0.17 0.17 -0.27 0.25 -0.19 -0.19 0.22 -0.14 -0.08 -0.10 0.18 0.07 0.00 -0.11 -0.02 0.03 -0.21 0.13 0.01 -0.21 -0.18 -0.01 0.00 -0.05 -0.01 0.04 0.02 -0.04 0.14 0.09 -0.01 0.00 -0.05 0.02 0.05 -0.09 0.04 -0.01 0.23 0.02 0.00 -0.08 -0.00 0.02 -0.05 0.02 0.03 0.03 -0.06 0.25 0.17 -0.05 0.17 0.11 0.01 0.09 -0.11 -0.18 0.28 0.29 0.05 0.05 0.19 0.09 0.13 0.27 0.01 0.16 -0.17 0.09 0.22 -0.29 -0.04 -0.02 -0.04 -0.00 -0.11 -0.14 0.09 0.03 0.02 -0.04 -0.05 0.03 -0.09 -0.12 0.10 0.03 -0.08 -0.05 -0.05 -0.06 0.03 -0.09 0.05 0.02 -0.06 -0.05 -0.05 0.06 0.20 0.02 -0.05 0.12 0.15 0.29 -0.17 -0.14 -0.00 0.18 0.16 0.03 0.18 -0.00 0.09 0.13 -0.02 -0.02 -0.15 -0.15 -0.03 -0.06 -0.09 -0.01 0.17 0.01 0.10 -0.18 -0.28 0.28 -0.08 -0.13 0.33 -0.04 -0.11 -0.05 0.16 0.07 -0.03 0.17 0.07 -0.02 0.13 0.07 -0.00 0.08 0.07 -0.17 0.15 -0.02 -0.05 -0.05 -0.02 -0.08 0.06 -0.17 -0.09 0.04 0.14 -0.03 -0.15 -0.02 -0.02 -0.17 -0.03 -0.05 0.01 0.04 0.08 0.13 0.02 0.02 0.11 0.10 0.20 -0.04 -0.06 0.05 -0.18 -0.25 0.08 0.13 0.02 0.10 0.10 0.00 -0.08 0.20 0.14 -0.03 0.11 0.06 0.06 0.10 0.05 -0.26 0.26 0.27 0.20 -0.01 -0.07 0.25 -0.02 -0.09 0.03 0.06 0.12 -0.00 0.04 0.18 0.04 -0.13 -0.13 0.03 -0.11 -0.08 0.08 -0.33 0.04 0.01 0.00 0.10 0.28 0.06 0.12 -0.12 -0.07 0.08 -0.11 0.17 0.20 -0.02 -0.17 0.00 0.00 -0.05 -0.03 -0.18 0.04 0.03 0.15 -0.03 -0.22 0.01 -0.20 -0.20 -0.04 0.03 -0.09 -0.17 0.03 0.04 -0.14 -0.00 0.04 0.00 0.08 -0.06 0.03 0.08 -0.06 -0.10 0.04 0.01 -0.10 0.12 -0.04 0.01 -0.22 -0.20 -0.05 -0.16 -0.13 0.15 0.08 -0.15 0.27 0.13 -0.17 -0.02 0.03 -0.12 -0.03 0.05 -0.10 -0.02 -0.33 0.08 0.01 0.00 -0.05 -0.03 -0.01 -0.04 0.04 0.01 -0.06 0.02 -0.03 -0.05 0.00 0.05 -0.04 -0.01 0.02 -0.01 0.09 -0.14 0.27 0.04 0.26 -0.00 -0.03 0.07 -0.33 -0.02 -0.04 0.01 0.10 -0.15 0.30 0.04 -0.11 0.23 -0.03 -0.00 0.05 -0.05 -0.02 0.04 0.07 -0.04 0.22 -0.02 -0.01 0.07 -0.11 -0.09 -0.14 -0.39 -0.12 -0.14 0.04 0.25 0.02 0.02 0.30 -0.22 -0.03 -0.03 0.03 -0.02 -0.04 0.01 0.02 0.06 -0.05 0.00 -0.03 0.06 -0.07 -0.05 0.05 -0.18 -0.08 0.11 0.09 0.03 -0.10 0.12 -0.09 0.18 0.18 -0.00 0.09 0.14 -0.06 0.04 -0.10 0.10 0.12 -0.02 0.13 -0.00 -0.32 0.10 -0.03 0.13 -0.09 0.03 0.10 -0.07 0.01 0.23 0.06 -0.13 0.20 0.08 -0.11 0.06 -0.05 0.02 0.19 0.08 -0.15 -0.02 0.05 0.02 -0.00 -0.08 -0.11 -0.10 0.05 0.04 -0.17 0.04 -0.04 -0.17 0.12 -0.21 -0.21 0.25 -0.31 0.08 0.05 0.12 0.00 0.00 -0.00 -0.00 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 0.01 -0.02 0.02 0.00 -0.03 0.01 0.23 -0.32 -0.32 -0.03 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.38 0.55 0.54 0.00 -0.02 0.02 0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.08 -0.03 -0.03 -0.05 -0.02 -0.03 -0.21 -0.08 -0.05 -0.05 0.14 -0.15 0.04 -0.09 0.03 -0.04 -0.06 0.03 -0.06 0.06 -0.01 -0.07 0.04 0.04 0.03 -0.10 -0.09 0.49 0.10 0.15 -0.06 0.02 0.04 -0.04 0.00 0.03 0.10 0.00 0.00 0.20 0.05 0.01 -0.06 0.02 0.04 0.13 0.01 -0.08 -0.03 -0.02 0.00 -0.11 0.08 0.10 -0.07 0.04 0.04 -0.07 0.04 0.01 0.37 0.01 0.14 0.40 -0.11 0.29 0.09 -0.11 0.04 -0.06 -0.01 0.01 -0.16 -0.02 0.02 -0.07 0.03 0.06 0.01 -0.04 -0.07 -0.03 0.09 0.11 0.01 0.04 0.09 -0.09 -0.02 -0.07 0.28 -0.22 -0.23 -0.22 0.29 0.30 0.04 0.02 -0.04 -0.02 0.03 0.02 -0.03 0.05 0.05 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.12 0.01 0.02 0.02 -0.02 -0.02 0.02 -0.05 -0.04 -0.12 0.15 0.15 0.29 -0.06 -0.10 0.44 0.01 -0.18 0.03 0.03 -0.01 0.02 0.03 0.03 -0.07 0.29 0.02 0.01 0.00 -0.00 0.02 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.00 -0.06 -0.01 0.07 -0.38 0.54 0.54 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.04 -0.05 -0.06 -0.20 0.31 0.30 -0.06 0.01 0.03 -0.04 0.04 -0.05 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.02 -0.06 -0.00 -0.03 0.05 0.04 0.06 0.03 0.09 -0.13 -0.01 0.02 -0.05 0.09 0.01 -0.12 -0.00 -0.01 -0.05 -0.04 -0.02 0.37 -0.19 0.02 0.03 0.09 0.04 0.09 0.23 -0.04 0.18 0.01 -0.23 0.30 -0.20 -0.08 0.26 -0.15 -0.08 -0.21 -0.05 -0.02 -0.21 -0.05 -0.00 0.18 -0.15 -0.12 -0.27 -0.02 -0.01 0.09 0.11 -0.01 -0.01 0.07 -0.04 0.03 -0.03 -0.04 -0.10 -0.09 -0.01 0.06 0.03 0.00 0.06 -0.02 0.15 -0.22 0.01 -0.01 -0.01 0.00 0.02 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.02 0.01 -0.01 -0.07 0.02 -0.03 0.03 -0.02 0.00 0.01 0.01 -0.01 0.00 0.03 0.00 0.05 0.40 0.84 0.02 -0.02 -0.01 0.02 -0.01 -0.00 0.02 0.04 -0.03 0.06 0.02 -0.07 0.02 -0.01 -0.01 0.01 0.04 0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.02 -0.07 -0.02 0.06 -0.30 0.02 0.00 -0.04 0.01 -0.03 -0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.02 0.02 -0.03 0.03 -0.01 -0.13 0.09 -0.04 0.02 -0.03 0.01 0.04 0.34 -0.09 -0.02 0.05 0.02 -0.11 -0.22 -0.13 0.01 -0.03 -0.02 0.01 -0.03 0.00 0.06 0.06 -0.04 0.10 0.11 -0.03 -0.02 -0.01 -0.06 0.27 -0.01 -0.17 0.00 -0.01 -0.00 -0.05 0.03 0.03 0.05 0.03 -0.04 -0.24 -0.25 0.68 -0.02 -0.05 0.07 -0.05 0.07 0.03 0.06 -0.11 0.05 0.03 0.00 -0.02 -0.01 -0.01 -0.00 0.02 -0.00 0.00 0.01 0.01 -0.02 0.04 -0.02 0.03 0.14 -0.10 0.07 0.02 0.03 0.02 0.01 0.29 -0.10 -0.08 -0.00 0.07 0.12 0.25 0.14 -0.01 0.02 -0.02 0.00 0.01 -0.01 -0.05 -0.08 0.06 -0.09 -0.14 0.05 -0.06 0.03 -0.04 -0.29 -0.00 0.22 -0.04 -0.05 0.01 -0.07 0.01 0.06 0.02 0.04 -0.01 -0.20 -0.20 0.65 0.02 0.07 -0.10 0.06 -0.05 -0.06 -0.05 0.15 -0.04 -0.04 0.00 -0.02 -0.04 0.03 -0.05 0.02 -0.02 -0.08 -0.09 -0.01 0.09 0.04 0.01 0.04 0.04 -0.03 0.11 -0.17 -0.08 0.10 -0.05 0.02 -0.27 0.29 0.43 -0.22 -0.01 0.08 0.04 -0.16 -0.15 0.15 -0.11 -0.21 0.23 0.06 -0.06 0.09 0.06 -0.07 0.09 -0.14 -0.08 0.08 0.06 -0.06 0.08 0.23 0.22 -0.06 0.03 0.15 -0.11 -0.04 -0.07 -0.10 -0.10 -0.14 0.09 0.03 0.06 -0.07 0.03 0.07 -0.15 0.12 -0.01 0.04 -0.03 0.02 0.00 0.01 0.06 -0.06 -0.05 -0.05 -0.08 -0.07 -0.06 0.09 0.01 0.08 0.04 -0.05 0.13 0.16 0.09 -0.02 -0.01 0.02 -0.02 0.08 -0.07 -0.12 0.06 0.11 0.15 -0.04 0.07 0.01 -0.06 0.04 0.04 -0.08 0.01 -0.06 0.11 0.02 0.05 0.20 0.05 -0.01 -0.04 0.54 -0.21 -0.32 -0.05 -0.05 0.01 0.02 -0.03 0.02 0.02 0.02 0.04 0.06 0.07 -0.14 0.01 0.06 -0.08 0.08 -0.10 -0.22 0.28 -0.29 0.20 -0.02 -0.00 -0.02 0.00 0.04 -0.06 -0.03 -0.03 -0.07 -0.10 -0.04 0.10 0.03 0.02 0.05 0.11 -0.09 0.01 0.08 -0.05 0.03 0.01 -0.02 0.04 -0.04 -0.09 0.06 -0.14 -0.13 0.03 0.04 -0.02 -0.05 0.01 0.01 -0.07 0.10 0.01 -0.04 0.08 -0.15 -0.16 -0.00 -0.03 -0.05 -0.47 0.16 0.48 -0.02 -0.01 -0.00 0.07 0.02 0.02 0.01 0.02 0.04 0.07 0.07 -0.07 0.02 -0.01 0.04 -0.06 0.20 0.13 -0.11 0.45 -0.15 0.04 -0.04 -0.01 0.26 0.06 -0.05 -0.20 -0.09 0.07 0.13 -0.21 -0.07 -0.03 0.23 0.03 -0.01 0.16 -0.03 -0.14 -0.02 0.02 -0.06 0.05 -0.01 0.00 -0.01 0.03 0.27 0.13 -0.11 -0.10 0.01 0.06 -0.12 0.00 0.05 -0.05 0.00 -0.04 -0.17 -0.01 -0.05 -0.07 0.01 0.04 -0.01 -0.04 0.03 0.03 0.03 -0.02 0.09 0.08 0.02 -0.06 0.01 0.00 -0.09 -0.03 0.11 -0.01 -0.00 0.03 0.09 -0.31 0.05 -0.10 0.58 -0.14 -0.01 0.00 -0.01 0.04 -0.01 0.02 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.02 0.03 -0.02 -0.05 0.04 0.05 -0.03 -0.01 -0.02 0.00 0.03 0.01 -0.01 -0.03 0.02 -0.43 -0.16 0.37 -0.01 -0.01 -0.00 -0.03 -0.00 -0.01 -0.04 -0.01 0.03 0.13 -0.12 -0.07 0.00 -0.02 -0.00 0.07 -0.07 0.04 -0.00 0.00 -0.00 0.03 0.02 0.01 0.00 0.01 0.01 -0.01 0.01 -0.02 0.06 -0.00 -0.06 -0.18 0.65 0.29 0.09 -0.15 0.07 0.00 0.01 0.00 -0.01 -0.02 0.01 0.01 0.02 0.02 0.01 0.02 -0.02 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.05 -0.16 0.03 0.04 0.00 0.05 -0.13 -0.44 0.30 0.05 0.03 -0.03 -0.06 -0.12 -0.04 -0.25 -0.03 -0.18 -0.00 -0.00 0.00 -0.01 0.03 0.03 -0.12 -0.13 -0.07 0.04 -0.01 -0.06 -0.01 0.06 -0.06 0.59 0.27 0.10 0.05 0.07 0.08 0.15 0.11 0.06 -0.01 0.00 0.00 0.02 -0.08 -0.05 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.02 0.00 0.01 0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.08 -0.04 0.26 -0.26 -0.16 -0.38 0.29 -0.02 -0.01 0.01 0.08 0.08 0.12 -0.09 0.18 -0.11 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.14 0.01 0.22 -0.03 0.01 0.02 -0.03 0.01 -0.04 0.41 0.22 0.12 -0.03 -0.09 -0.09 -0.36 -0.17 -0.20 0.00 0.00 -0.00 -0.01 0.02 0.01 -0.00 -0.02 0.01 0.01 -0.03 -0.02 0.02 -0.01 -0.04 0.02 -0.01 0.03 -0.03 0.03 0.01 0.01 -0.04 0.02 0.05 -0.06 -0.05 0.05 0.00 0.06 -0.02 -0.10 0.01 -0.01 -0.01 0.01 -0.17 -0.08 0.17 0.02 0.00 0.01 0.01 0.01 -0.01 -0.05 0.02 0.04 0.10 0.17 0.14 -0.04 0.04 -0.00 0.28 -0.02 -0.43 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.00 -0.02 0.07 0.00 0.09 0.02 -0.02 0.00 -0.01 0.11 -0.20 -0.24 0.61 -0.27 0.10 -0.01 0.08 -0.07 0.16 -0.14 0.09 -0.20 -0.08 0.14 0.08 0.03 0.03 -0.03 0.24 0.16 0.04 0.25 -0.03 0.05 -0.02 -0.00 0.15 -0.27 0.02 0.05 -0.02 -0.11 -0.11 0.10 -0.06 -0.02 -0.02 -0.01 -0.07 -0.02 -0.23 0.04 -0.15 -0.08 0.08 -0.12 -0.07 -0.05 0.01 -0.19 0.09 -0.36 0.01 0.01 0.00 -0.03 -0.00 -0.00 0.02 0.01 0.05 -0.04 0.03 -0.11 -0.00 -0.06 0.05 -0.07 0.11 0.23 0.07 -0.23 0.34 -0.02 -0.01 0.01 0.02 -0.01 0.00 0.02 0.01 0.02 -0.02 0.00 -0.02 -0.01 -0.01 -0.00 -0.03 -0.03 -0.03 -0.12 -0.02 -0.20 0.03 0.57 -0.13 0.05 0.09 -0.08 -0.01 0.00 0.00 -0.04 -0.01 -0.05 -0.00 -0.03 0.01 0.01 -0.00 0.02 0.03 0.02 0.04 0.17 -0.17 0.03 0.03 -0.00 -0.03 0.01 -0.00 0.01 -0.11 -0.04 -0.02 0.06 -0.00 0.08 -0.46 -0.04 -0.47 0.00 0.01 -0.00 0.02 -0.02 -0.11 -0.08 0.16 -0.08 0.03 -0.06 -0.00 -0.02 -0.05 -0.05 0.01 -0.02 0.05 -0.02 0.05 0.04 0.02 0.03 -0.03 0.01 0.13 -0.06 0.03 0.02 0.03 -0.01 0.04 -0.13 -0.00 0.01 0.00 0.24 0.16 -0.13 0.00 -0.00 -0.01 0.01 -0.02 -0.02 0.01 0.02 0.01 -0.22 -0.03 -0.02 -0.04 -0.01 0.01 0.28 -0.13 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.03 -0.04 -0.00 -0.05 -0.09 -0.00 0.81 0.04 0.12 -0.07 -0.04 0.08 -0.08 0.06 0.03 0.13 0.01 0.14 -0.12 -0.08 -0.14 -0.07 0.09 -0.12 0.14 0.22 -0.08 0.18 -0.00 -0.01 0.00 -0.01 0.04 -0.09 0.00 0.02 -0.00 0.19 0.10 -0.06 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.03 0.03 -0.03 -0.12 0.22 0.13 -0.01 -0.00 0.01 0.05 0.09 -0.39 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.01 -0.00 -0.03 -0.04 -0.01 -0.08 -0.03 0.66 0.03 0.13 0.03 0.10 0.12 0.06 -0.16 0.09 0.12 -0.15 -0.05 -0.13 0.22 -0.06 0.15 0.07 -0.09 -0.21 0.08 -0.17 -0.40 -0.04 -0.05 0.04 0.02 0.06 -0.09 0.01 0.03 -0.03 0.00 0.02 0.03 -0.04 0.00 -0.02 -0.04 -0.00 0.02 0.01 0.00 0.07 -0.04 0.11 0.14 -0.01 -0.01 -0.01 0.10 0.01 -0.15 0.00 -0.00 0.00 -0.03 -0.02 -0.01 0.03 0.00 0.02 -0.01 0.01 -0.05 0.01 -0.00 -0.03 -0.04 0.10 0.24 -0.46 0.24 -0.33 0.11 0.03 -0.14 -0.03 -0.15 0.00 -0.11 0.06 0.05 -0.04 0.00 0.11 0.19 0.10 -0.05 0.33 0.04 0.17 0.08 0.03 0.13 -0.03 0.14 -0.42 0.01 0.04 -0.01 -0.09 -0.09 0.10 -0.00 0.00 -0.02 0.03 -0.04 -0.05 -0.09 0.01 -0.07 0.00 0.09 0.01 -0.11 -0.02 0.03 -0.22 0.12 -0.24 0.00 0.00 0.00 -0.03 -0.01 -0.00 0.00 -0.00 0.03 -0.03 0.01 -0.08 0.02 -0.03 0.05 0.04 -0.03 -0.29 0.41 -0.19 0.07 0.01 0.01 -0.02 -0.02 -0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.01 0.03 0.05 0.01 0.00 0.06 0.00 0.02 -0.17 -0.12 -0.18 0.08 -0.00 0.84 -0.00 -0.03 0.01 0.02 0.01 0.01 -0.02 -0.00 0.02 -0.07 0.08 0.12 -0.03 0.00 -0.02 -0.04 0.02 0.00 0.29 -0.04 -0.05 -0.04 0.02 -0.06 0.00 0.00 -0.01 0.04 0.02 0.00 0.02 0.00 -0.05 -0.22 -0.10 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.08 0.07 0.01 0.00 0.01 0.02 -0.02 -0.01 0.00 0.02 -0.01 0.02 -0.02 0.00 -0.01 0.01 0.03 -0.06 0.02 0.01 0.27 -0.01 -0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.03 -0.02 0.03 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.06 0.05 -0.03 -0.12 -0.40 -0.37 0.00 0.00 -0.00 0.49 -0.35 0.41 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 0.02 0.03 0.04 -0.05 -0.21 0.06 0.13 -0.07 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.05 0.64 -0.43 0.01 -0.03 0.10 -0.03 -0.05 0.04 -0.00 -0.00 0.00 -0.01 -0.01 0.03 0.30 -0.37 -0.25 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.10 -0.21 0.20 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.04 0.07 0.05 0.01 0.01 -0.02 -0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.02 0.09 -0.08 0.30 0.21 0.12 -0.29 0.18 -0.29 -0.08 -0.21 0.29 0.10 -0.23 0.43 0.08 -0.14 -0.07 -0.08 -0.14 -0.01 -0.05 -0.10 0.00 -0.01 0.00 -0.06 -0.04 0.06 0.02 -0.01 0.00 -0.03 0.07 0.07 -0.05 0.01 -0.02 -0.16 -0.02 -0.01 0.09 0.04 -0.06 0.01 -0.01 -0.04 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.08 0.02 0.04 0.01 -0.01 0.01 -0.01 0.04 -0.07 0.27 0.02 -0.20 0.03 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.03 -0.01 0.00 0.00 0.03 -0.00 -0.02 0.34 0.09 0.66 0.05 0.09 0.33 0.01 0.05 -0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.02 0.02 -0.11 -0.24 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.38 -0.08 0.13 0.02 -0.00 0.01 0.01 0.00 0.01 -0.04 -0.01 0.00 0.04 -0.01 -0.02 -0.17 -0.05 -0.16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.07 -0.04 0.02 0.23 0.12 -0.05 -0.01 -0.02 -0.02 -0.01 -0.02 0.02 -0.08 -0.02 -0.03 -0.07 0.01 0.04 0.34 0.01 -0.13 -0.08 -0.02 -0.17 -0.01 -0.01 -0.05 -0.00 -0.02 0.01 -0.03 -0.02 0.05 -0.00 -0.00 0.01 0.02 0.03 0.12 0.05 0.02 0.01 -0.21 -0.01 0.05 0.11 0.02 -0.05 0.15 -0.04 0.06 -0.00 0.00 -0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.03 0.01 -0.01 0.01 -0.00 0.03 -0.05 -0.69 -0.30 0.23 -0.02 0.02 0.25 0.02 -0.06 -0.06 -0.01 0.04 -0.04 -0.04 -0.02 -0.03 0.11 0.04 -0.01 -0.03 -0.33 -0.22 0.01 0.02 -0.01 -0.01 0.02 -0.04 -0.01 -0.02 0.01 0.06 0.03 -0.10 -0.00 -0.00 0.01 0.04 -0.00 0.11 -0.06 0.02 0.02 0.57 -0.27 -0.29 -0.03 0.10 -0.09 0.01 -0.00 -0.09 -0.00 0.00 -0.00 0.02 0.01 0.00 -0.00 -0.01 0.00 0.04 0.01 -0.02 -0.02 0.02 -0.00 0.01 -0.09 0.09 -0.39 -0.15 0.12 0.09 0.01 -0.13 -0.02 0.03 0.04 0.00 -0.03 0.03 -0.00 -0.00 0.00 -0.06 -0.01 -0.01 -0.09 -0.15 0.27 0.02 0.04 0.00 0.01 0.02 0.02 -0.01 -0.03 0.02 0.13 0.06 -0.12 -0.01 -0.00 -0.00 0.09 -0.04 0.12 -0.01 0.01 0.03 0.74 -0.29 -0.26 0.02 0.07 -0.06 0.01 0.05 -0.14 -0.00 0.00 -0.01 0.03 0.02 0.01 0.00 -0.00 0.00 -0.04 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.12 0.14 0.14 0.07 -0.06 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.01 0.12 0.19 0.10 0.01 0.10 0.04 -0.06 -0.12 0.08 -0.03 -0.01 0.02 -0.02 -0.01 -0.00 0.38 -0.18 0.55 0.01 -0.00 -0.01 -0.15 0.07 0.06 -0.08 0.44 -0.37 -0.01 -0.00 0.03 -0.02 0.01 -0.02 0.14 0.07 0.02 0.01 -0.02 0.01 -0.06 -0.01 -0.11 0.01 -0.00 -0.00 -0.00 0.02 -0.03 0.05 0.02 -0.02 0.38 -0.26 0.22 -0.04 0.05 0.02 -0.06 0.12 -0.08 -0.08 -0.01 -0.05 -0.05 -0.03 -0.00 -0.36 0.30 0.02 -0.01 -0.03 -0.05 0.00 -0.02 0.03 0.01 0.01 -0.00 -0.10 -0.06 0.01 -0.01 -0.00 0.01 -0.07 0.06 -0.01 -0.00 -0.03 -0.01 -0.03 0.16 0.11 0.06 -0.06 0.01 -0.15 0.03 0.04 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.02 0.01 -0.06 0.56 0.19 -0.15 0.05 0.38 0.15 0.01 -0.09 -0.06 0.01 -0.07 0.03 -0.03 -0.03 -0.03 -0.04 -0.06 -0.02 -0.34 0.19 0.20 -0.01 -0.01 -0.07 -0.03 0.02 -0.08 0.00 0.01 -0.00 0.02 0.02 0.00 0.00 0.01 0.01 -0.03 0.04 0.02 0.01 -0.02 -0.01 -0.01 0.11 0.09 -0.02 -0.01 -0.03 -0.10 0.03 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.08 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.04 0.62 0.33 -0.24 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 -0.00 0.01 -0.00 0.24 -0.23 0.02 0.10 0.07 0.03 0.07 -0.05 0.00 0.00 -0.00 0.03 -0.04 0.04 -0.41 0.20 -0.38 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.29 0.52 -0.36 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.07 -0.04 -0.01 0.01 -0.02 0.01 -0.06 -0.02 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.04 -0.01 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.03 -0.02 -0.03 0.48 0.73 0.14 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.05 0.03 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 0.03 0.11 -0.23 -0.07 0.00 -0.01 -0.00 -0.17 0.16 -0.26 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 -0.01 0.01 -0.02 0.02 0.01 -0.09 0.01 -0.03 0.00 0.02 -0.07 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 -0.00 0.01 0.06 -0.01 0.04 -0.50 0.55 -0.45 -0.02 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.03 0.02 -0.02 0.00 0.00 -0.00 0.02 -0.03 -0.02 -0.02 -0.04 -0.00 0.31 0.21 0.11 -0.01 0.02 0.00 -0.13 -0.01 0.10 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.03 -0.20 -0.05 0.07 -0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.04 -0.06 0.07 0.63 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.27 0.18 -0.03 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.04 0.19 0.29 0.21 -0.00 -0.01 0.00 0.11 -0.14 0.30 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.10 0.29 -0.11 -0.30 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.04 -0.16 0.04 0.05 0.04 -0.02 0.62 0.16 0.01 0.05 -0.04 0.21 0.14 -0.02 -0.00 0.01 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.01 -0.02 -0.06 -0.03 0.10 -0.09 -0.05 -0.01 0.02 -0.04 -0.01 -0.01 0.00 0.06 0.02 0.02 -0.04 -0.05 -0.02 0.58 0.17 0.04 -0.01 -0.02 0.01 -0.08 0.23 -0.10 0.08 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 -0.01 0.00 0.02 0.06 -0.09 -0.35 -0.02 -0.03 -0.02 0.01 -0.29 -0.07 -0.01 -0.03 0.02 0.45 0.30 -0.04 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.03 -0.11 -0.06 -0.05 0.04 0.02 -0.02 0.03 -0.07 0.00 0.00 -0.00 -0.03 -0.01 -0.01 0.02 0.02 0.01 -0.27 -0.08 -0.02 -0.02 -0.05 0.02 -0.16 0.50 -0.22 0.19 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.03 0.01 0.00 -0.08 -0.02 0.15 0.53 -0.43 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.01 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.05 -0.05 0.02 0.62 0.24 0.20 0.00 0.01 0.00 -0.07 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -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 -0.04 0.21 0.41 -0.06 -0.00 -0.01 0.01 -0.01 -0.03 0.02 -0.00 -0.00 -0.00 0.02 -0.03 -0.03 -0.35 0.47 0.52 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.22 -0.33 0.13 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 0.01 0.54 -0.04 -0.32 0.07 0.08 0.07 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 -0.05 -0.03 -0.01 -0.01 -0.01 0.00 -0.04 -0.01 -0.05 -0.03 -0.01 -0.02 0.39 0.33 0.24 0.19 0.01 -0.06 0.12 -0.16 0.33 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.09 0.07 0.24 0.02 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.15 0.01 0.07 0.27 0.38 0.27 -0.01 -0.13 -0.10 -0.00 -0.02 0.01 0.01 0.01 0.00 -0.04 -0.03 -0.00 -0.18 0.01 -0.13 0.01 0.00 0.01 -0.10 -0.08 -0.06 0.73 0.02 -0.19 -0.03 0.04 -0.08 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.01 0.01 0.01 -0.04 -0.01 0.04 0.00 -0.00 0.00 -0.01 0.03 -0.02 -0.06 -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 0.01 0.00 0.01 -0.01 0.06 0.01 0.04 0.06 0.04 0.01 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.06 -0.05 0.04 0.14 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.14 0.59 0.77 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.05 0.03 0.03 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 -0.01 0.00 -0.00 0.04 -0.01 -0.00 -0.00 -0.01 -0.01 0.02 0.03 -0.02 0.00 -0.00 0.00 -0.05 -0.04 0.02 0.63 0.72 -0.25 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.09 -0.12 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 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 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.08 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.05 0.07 -0.61 0.78 -0.00 0.00 0.00 0.03 0.05 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 -0.03 -0.03 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.83 -0.36 -0.41 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.02 0.02 -0.04 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.05 0.04 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 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 0.95 -0.00 -0.06 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 -0.01 -0.03 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.01 0.00 -0.11 0.25 0.07 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.27 0.32 -0.16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.00 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 -0.01 -0.00 -0.04 -0.04 0.01 0.85 0.26 0.06 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 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.62 0.07 0.37 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 -0.04 -0.03 0.01 -0.06 0.46 -0.51 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.06 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.03 0.01 -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 -0.00 -0.01 -0.00 -0.00 0.06 0.43 0.90 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.06 -0.01 -0.01 0.01 -0.04 0.00 0.00 0.00 0.43 0.87 0.22 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 -0.00 -0.02 -0.01 -0.00 -0.00 -0.02 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.26 -0.02 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.05 -0.01 -0.32 0.88 0.22 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 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 -0.50 0.67 -0.32 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.06 -0.03 0.02 -0.41 -0.15 -0.02 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.59 0.09 0.33 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.03 -0.05 0.03 -0.50 0.53 -0.00 0.00 0.00 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 1244.27230 4991.97133 5113.49838 0.99999 0.00344 -0.00152 -0.00349 0.99939 -0.03461 0.0014 0.03462 0.9994 asymmetric 1 0.06961 0.01735 0.01694 1.45044 0.36153 0.35294 451529.0 19.97 27.69 32.82 67.65 70.08 86.54 108.45 138.92 148.14 176.06 227.09 251.56 269.72 301.06 356.84 376.36 444.55 457.89 485.38 496.69 511.92 530.56 545.58 599.68 632.03 635.82 668.65 720.27 722.34 752.04 817.84 869.09 948.64 1068.48 1141.03 1258.40 1373.87 1391.18 1398.70 1584.02 1641.40 1803.49 2078.44 2194.01 2307.63 2324.67 2328.35 2354.86 2402.55 2548.92 2571.95 3545.04 4277.37 4558.13 4901.06 5320.76 5424.94 5481.31 5505.44 5543.14 5565.79 5602.17 5617.89 0.171978 0.191509 0.192453 0.120869 -783.730133 -783.710603 -783.709659 -783.781242 120.174 64.303 150.661 0.000 0.000 0.000 0.889 2.981 41.421 0.889 2.981 31.830 118.396 58.342 77.410 1 0.593 1.986 7.359 2 0.593 1.986 6.711 3 0.593 1.985 6.373 4 0.595 1.979 4.939 5 0.595 1.978 4.869 6 0.597 1.973 4.452 7 0.599 1.965 4.008 8 0.603 1.952 3.523 9 0.605 1.947 3.397 10 0.610 1.930 3.063 11 0.621 1.894 2.576 12 0.627 1.873 2.383 13 0.632 1.857 2.253 14 0.642 1.827 2.050 15 0.662 1.766 1.745 16 0.669 1.743 1.651 17 0.698 1.657 1.368 18 0.705 1.639 1.319 19 0.718 1.601 1.225 20 0.724 1.585 1.188 21 0.731 1.563 1.140 22 0.741 1.536 1.085 23 0.749 1.515 1.042 24 0.780 1.434 0.903 25 0.799 1.385 0.829 26 0.802 1.379 0.821 27 0.822 1.328 0.752 28 0.856 1.249 0.657 29 0.857 1.245 0.653 30 0.878 1.200 0.604 31 0.924 1.100 0.507 32 0.963 1.023 0.443 0.253617e-55 -55.595821 -128.014109 0.322578e+24 23.508635 54.130633 0.135734e-69 -69.867312 -160.875431 1 0.149235e+02 1.173869 2.702934 2 0.107637e+02 1.031962 2.376181 3 0.908068e+01 0.958118 2.206149 4 0.439768e+01 0.643224 1.481078 5 0.424445e+01 0.627821 1.445612 6 0.343305e+01 0.535680 1.233449 7 0.273420e+01 0.436830 1.005838 8 0.212696e+01 0.327759 0.754692 9 0.199206e+01 0.299303 0.689171 10 0.166914e+01 0.222492 0.512307 11 0.128173e+01 0.107798 0.248214 12 0.115075e+01 0.060981 0.140414 13 0.106858e+01 0.028806 0.066329 14 0.949490e+00 -0.022510 -0.051830 15 0.787670e+00 -0.103656 -0.238676 16 0.741939e+00 -0.129632 -0.298488 17 0.612351e+00 -0.212999 -0.490449 18 0.591288e+00 -0.228201 -0.525452 19 0.551334e+00 -0.258585 -0.595414 20 0.536100e+00 -0.270754 -0.623434 21 0.516576e+00 -0.286866 -0.660532 22 0.494127e+00 -0.306161 -0.704963 23 0.477081e+00 -0.321408 -0.740069 24 0.422307e+00 -0.374371 -0.862022 25 0.393751e+00 -0.404778 -0.932035 26 0.390587e+00 -0.408282 -0.940104 27 0.364549e+00 -0.438245 -1.009095 28 0.328126e+00 -0.483959 -1.114357 29 0.326765e+00 -0.485764 -1.118514 30 0.308050e+00 -0.511379 -1.177493 31 0.271178e+00 -0.566746 -1.304980 32 0.246166e+00 -0.608772 -1.401749 0.172641e+10 9.237144 21.269311 1 0.154318e+02 1.188417 2.736432 2 0.112753e+02 1.052129 2.422617 3 0.959443e+01 0.982019 2.261183 4 0.492601e+01 0.692496 1.594530 5 0.477380e+01 0.678864 1.563142 6 0.396927e+01 0.598711 1.378582 7 0.327954e+01 0.515813 1.187703 8 0.268494e+01 0.428934 0.987657 9 0.255385e+01 0.407196 0.937604 10 0.224242e+01 0.350717 0.807555 11 0.187581e+01 0.273188 0.629038 12 0.175468e+01 0.244198 0.562287 13 0.167977e+01 0.225250 0.518657 14 0.157309e+01 0.196755 0.453044 15 0.143297e+01 0.156236 0.359746 16 0.139469e+01 0.144478 0.332674 17 0.129055e+01 0.110776 0.255071 18 0.127435e+01 0.105290 0.242438 19 0.124429e+01 0.094922 0.218566 20 0.123308e+01 0.090991 0.209514 21 0.121892e+01 0.085976 0.197968 22 0.120297e+01 0.080253 0.184790 23 0.119109e+01 0.075945 0.174870 24 0.115448e+01 0.062386 0.143650 25 0.113643e+01 0.055542 0.127890 26 0.113447e+01 0.054795 0.126170 27 0.111879e+01 0.048747 0.112244 28 0.109805e+01 0.040623 0.093538 29 0.109731e+01 0.040328 0.092859 30 0.108728e+01 0.036340 0.083677 31 0.106880e+01 0.028898 0.066540 32 0.105731e+01 0.024204 0.055731 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.201743e+07 6.304798 14.517335 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8640 -0.7036 0.7189 3.9928 22.5791 -37.2940 -49.8363 7.6117 -1.8845 -0.8362 44.0961 -15.7769 -28.3192 7.6117 -1.8845 -0.8362 -138.8426 6.0795 -11.2521 -28.8000 -76.5281 29.1832 8.3437 -6.4206 35.2419 -24.4083 -807.3211 -290.6492 -326.4300 442.3615 141.8023 -22.6927 13.8466 -17.8051 -2.9980 -141.1353 -440.0753 -81.8486 -71.7860 -22.5628 -37.4899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9021115 7.225E-9 4.273E-6 0.1719783 0.1915087 -783.7106027 -783.7096586 -783.7812425 17.841641,1.8971381,-19.738779,20.8184933,6.8861275,5.0622669 C01 [X(B1F3H13O6)] 1.1774577 0.9214539 0.4818326 2.1935484 0.132002 0.0950881 0.0700675 1.7968996 0.0680317 0.1252725 0.07543 1.8223518 -0.8103136 0.1202053 -0.2711537 0.1967519 -0.6290985 0.217774 -0.3395396 0.1863559 -0.7245327 -0.9120331 0.1373051 0.197297 0.198057 -0.5987792 -0.1574332 0.2394744 -0.1584559 -0.6057033 -1.1326485 -0.4038878 0.0144093 -0.4334665 -0.7121489 0.082472 0.0768718 0.1122731 -0.5642898 -1.2170221 -0.4599838 0.0052305 -0.4978671 -0.8083709 -0.1799227 -0.0482594 -0.1592998 -0.7983861 1.4497975 0.6640482 -0.281599 0.6701894 0.646365 -0.1396397 -0.373456 -0.1965134 0.3317667 0.913895 0.216038 0.2155687 0.1485445 0.3204241 0.0590878 0.2800468 0.1006804 0.4556661 0.6028653 0.0288275 0.1374619 0.0154069 0.2536867 0.0238095 0.1446728 0.0067019 0.4156925 0.3732712 -0.0057982 0.0155714 -0.0295252 0.2752875 -0.0399312 0.0021747 -0.0607389 0.3563627 0.3395076 0.0052864 -0.0080876 0.0442048 0.2634998 -0.0580816 0.0070138 -0.0431185 0.3476403 -0.7071078 -0.2353988 -0.1131077 -0.2552289 -1.211534 0.1469055 -0.1709517 0.1288674 -0.741672 0.4032895 0.2908853 0.0576698 0.362339 1.2648118 0.2457536 0.1001519 0.3131427 0.3477522 -1.095128 -0.2099281 0.197429 -0.2050138 -0.7351695 -0.1593777 0.231647 -0.1673644 -0.7305941 0.417411 -0.1594364 -0.1813073 -0.2081153 0.543669 0.3900786 -0.2124238 0.3727532 0.7239469 0.3115541 0.0417961 -0.0467619 0.0451962 0.984075 -0.5634104 -0.0533043 -0.6498482 0.7689247 0.3110224 0.0104026 0.0435372 0.0302316 0.3513295 0.0241797 0.0515297 0.0587584 0.3130602 -0.6154567 -0.0609414 -0.0759772 -0.0903869 -0.8496419 -0.0265992 -0.0946523 -0.0568778 -0.603791 0.3488903 -0.0519288 0.0119168 -0.0309941 0.2792875 -0.0343863 0.0249094 -0.0155484 0.361644 -0.6680252 -0.0480391 -0.0407286 -0.0612139 -0.7047583 0.1879372 -0.0393183 0.2547732 -0.8022731 0.3481356 -0.047069 0.031012 -0.0057095 0.2713952 0.0212854 0.0207386 0.0109085 0.3721023 -0.6584422 0.0061558 0.0777837 0.0050097 -0.5638271 -0.080432 0.1115908 -0.0928906 -0.7987845 0.4931236 0.0476833 -0.0475157 0.0520681 0.2514529 -0.0464056 -0.0640323 -0.028019 0.3536723 0.309866 -0.0182242 -0.0337367 -0.0205454 0.3111448 0.0183045 -0.0201564 0.0080302 0.3994437 67.7779701|6.3068212|63.9129647|-0.0016188|0.3475325|58.1045791 -0.000002582 -0.000004022 -0.000015860 0.000000209 -0.000001054 0.000005258 0.000000030 0.000000139 0.000001598 0.000002285 0.000003724 0.000004994 -0.000005598 0.000001012 0.000010008 0.000011279 0.000000866 -0.000000643 -0.000004531 -0.000001798 -0.000003582 -0.000000798 0.000001610 -0.000003084 0.000000336 -0.000004603 -0.000003054 0.000001959 0.000002721 0.000003587 0.000003763 0.000001781 -0.000002985 -0.000000776 0.000002762 -0.000000212 -0.000001058 0.000003772 -0.000003911 0.000003795 -0.000002143 0.000000201 -0.000005963 -0.000012119 0.000007599 -0.000001156 -0.000002124 0.000002201 0.000002156 0.000008303 0.000002840 -0.000002379 -0.000004480 0.000000227 0.000005089 0.000004737 -0.000000761 -0.000000786 -0.000000212 -0.000000254 -0.000005980 -0.000000137 -0.000002196 0.000000332 -0.000001525 -0.000000688 0.000000372 0.000002793 -0.000001282 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:-.4168,-.236,-.4477;.2298,-1.1191,.4158;-1.3836,.4998,.2164;.5209,.6226,-1.0827;-1.0471,-1.0551,-1.5511;-2.0008,-1.584,-1.31;2.0157,1.0391,-.535;1.7574,-1.104,1.5072;4.1662,3.971,.4049;-4.6905,-.2635,1.2957;2.8722,1.0908,-.0432;3.0633,2.0263,.2927;-3.1405,-2.1247,-.9908;-3.5489,-1.6395,-.2174;2.8534,.3704,.7113;-3.1508,-3.0726,-.8153;3.4321,3.4559,.7584;3.0055,3.9817,1.4441;2.598,-.659,1.7093;3.2452,-1.3245,1.9683;-3.8492,-.6478,1.0288;-3.174,.043,1.0822;-1.0846,-.6033,-2.4037; 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:-.4168,-.236,-.4477;.2298,-1.1191,.4158;-1.3836,.4998,.2164;.5209,.6226,-1.0827;-1.0471,-1.0551,-1.5511;-2.0008,-1.584,-1.31;2.0157,1.0391,-.535;1.7574,-1.104,1.5072;4.1662,3.971,.4049;-4.6905,-.2635,1.2957;2.8722,1.0908,-.0432;3.0633,2.0263,.2927;-3.1405,-2.1247,-.9908;-3.5489,-1.6395,-.2174;2.8534,.3704,.7113;-3.1508,-3.0726,-.8153;3.4321,3.4559,.7584;3.0055,3.9817,1.4441;2.598,-.659,1.7093;3.2452,-1.3245,1.9683;-3.8492,-.6478,1.0288;-3.174,.043,1.0822;-1.0846,-.6033,-2.4037; 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/ CONF30 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 46 656.0699225106 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) -0.0195195549 0.000000 1.394170 0.000000 1.384581 2.294284 0.000000 1.421142 2.315992 2.308611 0.000000 1.511846 2.345953 2.378029 2.343588 0.000000 2.251596 2.858363 2.655756 3.358499 1.116923 0.000000 2.747855 2.958274 3.522876 1.645616 3.846925 4.859399 0.000000 3.049895 1.877406 3.755490 3.349199 4.149750 4.721299 2.971469 0.000000 6.279301 6.434635 6.548631 5.168475 7.501034 8.475292 3.755524 5.724733 0.000000 4.615723 5.071106 3.561397 5.796620 4.691026 3.970870 7.072635 6.505905 9.857296 0.000000 3.569571 3.475162 4.304480 2.613187 4.715899 5.701392 0.989023 2.909162 3.189155 7.798860 0.000000 4.216345 4.235303 4.702228 3.213431 5.458017 6.422484 1.660448 3.602659 2.238451 8.146889 1.012191 0.000000 3.358683 3.787992 3.381192 4.578402 2.416702 1.301194 6.066640 5.592046 9.617359 3.330937 6.884075 7.574031 0.000000 3.439875 3.866562 3.074656 4.735897 2.894707 1.895588 6.183900 5.605113 9.559682 2.342297 6.979658 7.577586 1.000201 0.000000 3.522108 3.031364 4.267744 2.953411 4.729083 5.609684 1.643781 2.002090 3.844695 7.593054 1.043312 1.720883 6.711898 6.774321 0.000000 3.956803 4.093954 4.117011 5.216056 3.006263 1.945048 6.608917 5.775788 10.229364 3.836425 7.362554 8.114324 0.964039 1.603012 7.087691 0.000000 5.467962 5.594874 5.676485 4.460092 6.763544 7.693819 3.085438 4.915034 0.963993 8.949808 2.559256 1.548104 8.797827 8.697643 3.139671 9.403845 0.000000 5.751553 5.897500 5.735420 4.882827 7.124896 7.976554 3.681789 5.236989 1.557967 8.790521 3.253806 2.269965 8.999509 8.793130 3.688078 9.631664 0.963609 0.000000 3.730980 2.737297 4.407278 3.708323 4.906455 5.578546 2.873847 0.972332 5.059399 7.310939 2.491554 3.071516 6.509124 6.515916 1.456297 6.726619 4.304908 4.666124 0.000000 4.520198 3.397777 5.274734 4.530078 5.557215 6.191538 3.655752 1.573184 5.597755 8.034558 3.165225 3.750855 7.083347 7.143951 2.146218 7.191197 4.934689 5.337450 0.963806 0.000000 3.759097 4.151645 2.838352 5.016947 3.830623 3.124550 6.299860 5.645403 9.271939 0.962693 7.024907 7.448197 2.600500 1.620736 6.786920 3.125412 8.362406 8.282021 6.482980 7.188255 0.000000 3.165491 3.657902 2.040563 4.321429 3.558598 3.121797 5.526364 5.080784 8.352647 1.561865 6.238687 6.592514 2.999561 2.158743 6.047665 3.647958 7.442640 7.336984 5.848196 6.622769 0.967391 0.000000 2.099229 3.153313 2.858538 2.413552 0.965594 1.731330 3.975083 4.860238 7.508840 5.177276 4.908997 5.602692 2.921954 3.453477 5.114556 3.590255 6.846599 7.249598 5.520902 6.195257 4.407638 4.115188 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:.5613,.0199,-.4243;.2788,1.1045,.4048;.9891,-1.0749,.3075;-.5704,-.3153,-1.2159;1.636,.4543,-1.3949;2.6842,.4877,-1.0107;-2.149,.0024,-.8768;-1.2185,1.796,1.3019;-5.5019,-1.6128,-.373;4.1041,-1.9094,1.8187;-2.9922,.3512,-.4953;-3.6309,-.3911,-.2394;3.8911,.4467,-.5262;3.9268,-.1688,.2613;-2.7483,.9856,.2963;4.3082,1.2849,-.2963;-4.6682,-1.4905,.0953;-4.6234,-2.1507,.7958;-2.188,1.787,1.3755;-2.4895,2.6762,1.5929;3.5738,-1.183,1.4752;2.6579,-1.4868,1.4071;1.577,.0324,-2.2614; 1.4504391 0.3615288 0.3529367 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= 2.54D-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 -783.902111471553 -783.902111471563 -0.000000000010 -783.902111472 2 7.815384238716e+02 -3.158983940242e+03 9.374930019433e+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. PT66.800S Wed Jun 28 10:26:57 2023 -24.79917 -24.78632 -24.77905 -19.34252 -19.31303 -19.30551 -19.29832 -19.28940 -19.26629 -7.01117 -1.34873 -1.30820 -1.29857 -1.24667 -1.21188 -1.19337 -1.18553 -1.17697 -1.15234 -0.76183 -0.75056 -0.73990 -0.73069 -0.71583 -0.70847 -0.70536 -0.68499 -0.66875 -0.64887 -0.64477 -0.59982 -0.58837 -0.56981 -0.56320 -0.55561 -0.55011 -0.54194 -0.53967 -0.53376 -0.52051 -0.51252 -0.49920 -0.49777 -0.49343 -0.48734 -0.46048 -0.13548 -0.12263 -0.10415 -0.09413 -0.07842 -0.05535 -0.04783 -0.04376 -0.03191 -0.02083 -0.00444 0.00183 0.00511 0.00995 0.02202 0.02533 0.03062 0.03454 0.03605 0.05029 0.05456 0.05749 0.06821 0.07082 0.07429 0.07696 0.08592 0.09029 0.09477 0.09975 0.11315 0.12656 0.13002 0.13809 0.13830 0.14372 0.14577 0.15154 0.16900 0.17159 0.18086 0.18362 0.19027 0.19653 0.20823 0.21642 0.23286 0.23853 0.24631 0.26514 0.28218 0.30933 0.31856 0.33789 0.34469 0.35515 0.36301 0.36873 0.37151 0.38296 0.38732 0.39264 0.39579 0.40329 0.41897 0.42715 0.44586 0.46178 0.47358 0.48664 0.51211 0.52124 0.52950 0.62758 0.74926 0.75730 0.77741 0.79421 0.79459 0.81502 0.82231 0.83588 0.84860 0.86708 0.87508 0.87779 0.88180 0.89826 0.90872 0.91585 0.92803 0.94705 0.96638 1.02679 1.05480 1.07282 1.09132 1.10071 1.12671 1.13286 1.14396 1.16685 1.18852 1.20056 1.21208 1.22454 1.23087 1.23787 1.24987 1.25850 1.26815 1.28147 1.28973 1.29504 1.30486 1.31263 1.31479 1.32423 1.33978 1.34671 1.36545 1.37634 1.39133 1.43464 1.44782 1.46251 1.48480 1.50739 1.52554 1.59253 1.61339 1.62949 1.67199 1.72454 1.75179 1.75763 1.77997 1.81775 1.85938 1.86785 1.87362 1.88145 1.88638 1.89935 1.90692 1.93279 1.96761 2.04681 2.07264 2.08368 2.09298 2.11089 2.14694 2.17790 2.18337 2.21177 2.25450 2.29297 2.33143 2.36605 2.39100 2.42872 2.47496 2.50823 2.52115 2.54330 2.58402 2.58832 2.61945 2.69326 2.88855 2.95595 2.96935 2.98330 2.99851 3.01972 3.03808 3.04281 3.08058 3.10781 3.13227 3.14184 3.15520 3.17050 3.18936 3.19850 3.30551 3.48204 3.50665 3.52454 3.55477 3.57528 3.63101 3.63288 3.65262 3.65928 3.67374 3.67838 3.69087 3.69547 3.70299 3.71412 3.72334 3.73754 3.74465 3.76072 3.78653 3.83739 3.86492 3.94802 4.10198 4.12309 4.23622 4.51630 4.53711 4.76610 4.79590 4.81889 4.84144 4.87320 4.91205 5.12013 5.13971 5.20205 5.22065 5.34296 5.46033 5.47925 5.50389 5.53705 5.58007 5.66990 5.75336 6.16526 6.17906 6.20226 6.27326 6.30244 6.34623 6.39171 6.49146 6.52481 14.40406 49.67930 49.71786 49.72382 49.73896 49.74943 49.77956 66.68673 66.69629 66.70620 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 0.967936 -0.366024 -0.347595 -0.463235 -0.773159 0.596494 0.388856 0.348007 0.330017 0.319360 -0.612767 0.560455 -0.657864 0.447579 0.484932 0.317376 -0.635628 0.324817 -0.601787 0.327272 -0.610284 0.317045 0.338196 1.00000 -3.8640 -0.7036 0.7189 3.9928 22.5791 -37.2940 -49.8363 7.6117 -1.8845 -0.8362 44.0961 -15.7769 -28.3193 7.6117 -1.8845 -0.8362 -138.8427 6.0795 -11.2521 -28.8000 -76.5282 29.1831 8.3437 -6.4206 35.2419 -24.4083 -807.3207 -290.6492 -326.4300 442.3616 141.8022 -22.6927 13.8466 -17.8051 -2.9979 -141.1352 -440.0753 -81.8486 -71.7860 -22.5628 -37.4899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF30 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021115 RMSD=6.638e-09 Dipole=1.1774564,0.9214542,0.4818329 Quadrupole=17.8416405,1.8971404,-19.7387809,20.8184949,6.886134,5.0622683 PG=C01 [X(B1F3H13O6)] 0 -0.4168178123 -0.235991971 -0.4476768823 0 0.2298034402 -1.119121645 0.4158470925 0 -1.3835714201 0.4998247531 0.2164199352 0 0.5208801816 0.6225697365 -1.0826875651 0 -1.0470986938 -1.0550558403 -1.5511079605 0 -2.0008362458 -1.5839676499 -1.3099588717 0 2.015734751 1.0390665795 -0.5349722007 0 1.7573763848 -1.10397197 1.507151104 0 4.1662223994 3.9709681344 0.4048758224 0 -4.6905412935 -0.2634647987 1.295720911 0 2.8722435527 1.0907603938 -0.0431526795 0 3.0633364624 2.0263048047 0.2926615747 0 -3.1405019415 -2.1247211179 -0.9908146361 0 -3.5488888798 -1.6395011216 -0.2173915055 0 2.8534068994 0.3703700323 0.7112887266 0 -3.1508418067 -3.0725879125 -0.8152771626 0 3.4320652987 3.4558952081 0.7584243304 0 3.005544368 3.9817096184 1.4440927762 0 2.5979676354 -0.6590102644 1.7092508161 0 3.2451946225 -1.3245268536 1.9683012203 0 -3.8491955479 -0.6477570403 1.028821206 0 -3.1739865887 0.0429581894 1.0822046382 0 -1.0845607633 -0.6033009691 -2.403684311 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:-.4168,-.236,-.4477;.2298,-1.1191,.4158;-1.3836,.4998,.2164;.5209,.6226,-1.0827;-1.0471,-1.0551,-1.5511;-2.0008,-1.584,-1.31;2.0157,1.0391,-.535;1.7574,-1.104,1.5072;4.1662,3.971,.4049;-4.6905,-.2635,1.2957;2.8722,1.0908,-.0432;3.0633,2.0263,.2927;-3.1405,-2.1247,-.9908;-3.5489,-1.6395,-.2174;2.8534,.3704,.7113;-3.1508,-3.0726,-.8153;3.4321,3.4559,.7584;3.0055,3.9817,1.4441;2.598,-.659,1.7093;3.2452,-1.3245,1.9683;-3.8492,-.6478,1.0288;-3.174,.043,1.0822;-1.0846,-.6033,-2.4037; 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/ CONF30 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 46 656.0699225106 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) -0.0195195549 0.000000 1.394170 0.000000 1.384581 2.294284 0.000000 1.421142 2.315992 2.308611 0.000000 1.511846 2.345953 2.378029 2.343588 0.000000 2.251596 2.858363 2.655756 3.358499 1.116923 0.000000 2.747855 2.958274 3.522876 1.645616 3.846925 4.859399 0.000000 3.049895 1.877406 3.755490 3.349199 4.149750 4.721299 2.971469 0.000000 6.279301 6.434635 6.548631 5.168475 7.501034 8.475292 3.755524 5.724733 0.000000 4.615723 5.071106 3.561397 5.796620 4.691026 3.970870 7.072635 6.505905 9.857296 0.000000 3.569571 3.475162 4.304480 2.613187 4.715899 5.701392 0.989023 2.909162 3.189155 7.798860 0.000000 4.216345 4.235303 4.702228 3.213431 5.458017 6.422484 1.660448 3.602659 2.238451 8.146889 1.012191 0.000000 3.358683 3.787992 3.381192 4.578402 2.416702 1.301194 6.066640 5.592046 9.617359 3.330937 6.884075 7.574031 0.000000 3.439875 3.866562 3.074656 4.735897 2.894707 1.895588 6.183900 5.605113 9.559682 2.342297 6.979658 7.577586 1.000201 0.000000 3.522108 3.031364 4.267744 2.953411 4.729083 5.609684 1.643781 2.002090 3.844695 7.593054 1.043312 1.720883 6.711898 6.774321 0.000000 3.956803 4.093954 4.117011 5.216056 3.006263 1.945048 6.608917 5.775788 10.229364 3.836425 7.362554 8.114324 0.964039 1.603012 7.087691 0.000000 5.467962 5.594874 5.676485 4.460092 6.763544 7.693819 3.085438 4.915034 0.963993 8.949808 2.559256 1.548104 8.797827 8.697643 3.139671 9.403845 0.000000 5.751553 5.897500 5.735420 4.882827 7.124896 7.976554 3.681789 5.236989 1.557967 8.790521 3.253806 2.269965 8.999509 8.793130 3.688078 9.631664 0.963609 0.000000 3.730980 2.737297 4.407278 3.708323 4.906455 5.578546 2.873847 0.972332 5.059399 7.310939 2.491554 3.071516 6.509124 6.515916 1.456297 6.726619 4.304908 4.666124 0.000000 4.520198 3.397777 5.274734 4.530078 5.557215 6.191538 3.655752 1.573184 5.597755 8.034558 3.165225 3.750855 7.083347 7.143951 2.146218 7.191197 4.934689 5.337450 0.963806 0.000000 3.759097 4.151645 2.838352 5.016947 3.830623 3.124550 6.299860 5.645403 9.271939 0.962693 7.024907 7.448197 2.600500 1.620736 6.786920 3.125412 8.362406 8.282021 6.482980 7.188255 0.000000 3.165491 3.657902 2.040563 4.321429 3.558598 3.121797 5.526364 5.080784 8.352647 1.561865 6.238687 6.592514 2.999561 2.158743 6.047665 3.647958 7.442640 7.336984 5.848196 6.622769 0.967391 0.000000 2.099229 3.153313 2.858538 2.413552 0.965594 1.731330 3.975083 4.860238 7.508840 5.177276 4.908997 5.602692 2.921954 3.453477 5.114556 3.590255 6.846599 7.249598 5.520902 6.195257 4.407638 4.115188 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:.5613,.0199,-.4243;.2788,1.1045,.4048;.9891,-1.0749,.3075;-.5704,-.3153,-1.2159;1.636,.4543,-1.3949;2.6842,.4877,-1.0107;-2.149,.0024,-.8768;-1.2185,1.796,1.3019;-5.5019,-1.6128,-.373;4.1041,-1.9094,1.8187;-2.9922,.3512,-.4953;-3.6309,-.3911,-.2394;3.8911,.4467,-.5262;3.9268,-.1688,.2613;-2.7483,.9856,.2963;4.3082,1.2849,-.2963;-4.6682,-1.4905,.0953;-4.6234,-2.1507,.7958;-2.188,1.787,1.3755;-2.4895,2.6762,1.5929;3.5738,-1.183,1.4752;2.6579,-1.4868,1.4071;1.577,.0324,-2.2614; 1.4504391 0.3615288 0.3529367 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= 2.54D-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 -783.902111471553 -783.902111471552 0.000000000001 -783.902111472 2 7.815384238716e+02 -3.158983940242e+03 9.374930019433e+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. PT850.200S Wed Jun 28 10:28:58 2023 -24.79917 -24.78632 -24.77905 -19.34252 -19.31303 -19.30551 -19.29832 -19.28940 -19.26629 -7.01117 -1.34873 -1.30820 -1.29857 -1.24667 -1.21188 -1.19337 -1.18553 -1.17697 -1.15234 -0.76183 -0.75056 -0.73990 -0.73069 -0.71583 -0.70847 -0.70536 -0.68499 -0.66875 -0.64887 -0.64477 -0.59982 -0.58837 -0.56981 -0.56320 -0.55561 -0.55011 -0.54194 -0.53967 -0.53376 -0.52051 -0.51252 -0.49920 -0.49777 -0.49343 -0.48734 -0.46048 -0.13548 -0.12263 -0.10415 -0.09413 -0.07842 -0.05535 -0.04783 -0.04376 -0.03191 -0.02083 -0.00444 0.00183 0.00511 0.00995 0.02202 0.02533 0.03062 0.03454 0.03605 0.05029 0.05456 0.05749 0.06821 0.07082 0.07429 0.07696 0.08592 0.09029 0.09477 0.09975 0.11315 0.12656 0.13002 0.13809 0.13830 0.14372 0.14577 0.15154 0.16900 0.17159 0.18086 0.18362 0.19027 0.19653 0.20823 0.21642 0.23286 0.23853 0.24631 0.26514 0.28218 0.30933 0.31856 0.33789 0.34469 0.35515 0.36301 0.36873 0.37151 0.38296 0.38732 0.39264 0.39579 0.40329 0.41897 0.42715 0.44586 0.46178 0.47358 0.48664 0.51211 0.52124 0.52950 0.62758 0.74926 0.75730 0.77741 0.79421 0.79459 0.81502 0.82231 0.83588 0.84860 0.86708 0.87508 0.87779 0.88180 0.89826 0.90872 0.91585 0.92803 0.94705 0.96638 1.02679 1.05480 1.07282 1.09132 1.10071 1.12671 1.13286 1.14396 1.16685 1.18852 1.20056 1.21208 1.22454 1.23087 1.23787 1.24987 1.25850 1.26815 1.28147 1.28973 1.29504 1.30486 1.31263 1.31479 1.32423 1.33978 1.34671 1.36545 1.37634 1.39133 1.43464 1.44782 1.46251 1.48480 1.50739 1.52554 1.59253 1.61339 1.62949 1.67199 1.72454 1.75179 1.75763 1.77997 1.81775 1.85938 1.86785 1.87362 1.88145 1.88638 1.89935 1.90692 1.93279 1.96761 2.04681 2.07264 2.08368 2.09298 2.11089 2.14694 2.17790 2.18337 2.21177 2.25450 2.29297 2.33143 2.36605 2.39100 2.42872 2.47496 2.50823 2.52115 2.54330 2.58402 2.58832 2.61945 2.69326 2.88855 2.95595 2.96935 2.98330 2.99851 3.01972 3.03808 3.04281 3.08058 3.10781 3.13227 3.14184 3.15520 3.17050 3.18936 3.19850 3.30551 3.48204 3.50665 3.52454 3.55477 3.57528 3.63101 3.63288 3.65262 3.65928 3.67374 3.67838 3.69087 3.69547 3.70299 3.71412 3.72334 3.73754 3.74465 3.76072 3.78653 3.83739 3.86492 3.94802 4.10198 4.12309 4.23622 4.51630 4.53711 4.76610 4.79590 4.81889 4.84144 4.87320 4.91205 5.12013 5.13971 5.20205 5.22065 5.34296 5.46033 5.47925 5.50389 5.53705 5.58007 5.66990 5.75336 6.16526 6.17906 6.20226 6.27326 6.30244 6.34623 6.39171 6.49146 6.52481 14.40406 49.67930 49.71786 49.72382 49.73896 49.74943 49.77956 66.68673 66.69629 66.70620 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 0.967936 -0.366024 -0.347595 -0.463235 -0.773159 0.596494 0.388856 0.348007 0.330017 0.319360 -0.612767 0.560455 -0.657864 0.447579 0.484932 0.317376 -0.635628 0.324817 -0.601787 0.327272 -0.610284 0.317045 0.338196 1.00000 -3.8640 -0.7036 0.7189 3.9928 22.5791 -37.2940 -49.8363 7.6117 -1.8845 -0.8362 44.0961 -15.7769 -28.3193 7.6117 -1.8845 -0.8362 -138.8427 6.0795 -11.2521 -28.8000 -76.5282 29.1831 8.3437 -6.4206 35.2419 -24.4083 -807.3207 -290.6492 -326.4300 442.3616 141.8022 -22.6927 13.8466 -17.8051 -2.9979 -141.1352 -440.0753 -81.8486 -71.7860 -22.5628 -37.4899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF30 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021115 RMSD=6.638e-09 Dipole=1.1774564,0.9214542,0.4818329 Quadrupole=17.8416405,1.8971404,-19.7387809,20.8184949,6.886134,5.0622683 PG=C01[X(B1F3H13O6)] 0 -0.4168178123 -0.235991971 -0.4476768823 0 0.2298034402 -1.119121645 0.4158470925 0 -1.3835714201 0.4998247531 0.2164199352 0 0.5208801816 0.6225697365 -1.0826875651 0 -1.0470986938 -1.0550558403 -1.5511079605 0 -2.0008362458 -1.5839676499 -1.3099588717 0 2.015734751 1.0390665795 -0.5349722007 0 1.7573763848 -1.10397197 1.507151104 0 4.1662223994 3.9709681344 0.4048758224 0 -4.6905412935 -0.2634647987 1.295720911 0 2.8722435527 1.0907603938 -0.0431526795 0 3.0633364624 2.0263048047 0.2926615747 0 -3.1405019415 -2.1247211179 -0.9908146361 0 -3.5488888798 -1.6395011216 -0.2173915055 0 2.8534068994 0.3703700323 0.7112887266 0 -3.1508418067 -3.0725879125 -0.8152771626 0 3.4320652987 3.4558952081 0.7584243304 0 3.005544368 3.9817096184 1.4440927762 0 2.5979676354 -0.6590102644 1.7092508161 0 3.2451946225 -1.3245268536 1.9683012203 0 -3.8491955479 -0.6477570403 1.028821206 0 -3.1739865887 0.0429581894 1.0822046382 0 -1.0845607633 -0.6033009691 -2.403684311 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:-.4168,-.236,-.4477;.2298,-1.1191,.4158;-1.3836,.4998,.2164;.5209,.6226,-1.0827;-1.0471,-1.0551,-1.5511;-2.0008,-1.584,-1.31;2.0157,1.0391,-.535;1.7574,-1.104,1.5072;4.1662,3.971,.4049;-4.6905,-.2635,1.2957;2.8722,1.0908,-.0432;3.0633,2.0263,.2927;-3.1405,-2.1247,-.9908;-3.5489,-1.6395,-.2174;2.8534,.3704,.7113;-3.1508,-3.0726,-.8153;3.4321,3.4559,.7584;3.0055,3.9817,1.4441;2.598,-.659,1.7093;3.2452,-1.3245,1.9683;-3.8492,-.6478,1.0288;-3.174,.043,1.0822;-1.0846,-.6033,-2.4037; 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/ CONF30 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 46 656.0699225106 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) -0.0195195549 0.000000 1.394170 0.000000 1.384581 2.294284 0.000000 1.421142 2.315992 2.308611 0.000000 1.511846 2.345953 2.378029 2.343588 0.000000 2.251596 2.858363 2.655756 3.358499 1.116923 0.000000 2.747855 2.958274 3.522876 1.645616 3.846925 4.859399 0.000000 3.049895 1.877406 3.755490 3.349199 4.149750 4.721299 2.971469 0.000000 6.279301 6.434635 6.548631 5.168475 7.501034 8.475292 3.755524 5.724733 0.000000 4.615723 5.071106 3.561397 5.796620 4.691026 3.970870 7.072635 6.505905 9.857296 0.000000 3.569571 3.475162 4.304480 2.613187 4.715899 5.701392 0.989023 2.909162 3.189155 7.798860 0.000000 4.216345 4.235303 4.702228 3.213431 5.458017 6.422484 1.660448 3.602659 2.238451 8.146889 1.012191 0.000000 3.358683 3.787992 3.381192 4.578402 2.416702 1.301194 6.066640 5.592046 9.617359 3.330937 6.884075 7.574031 0.000000 3.439875 3.866562 3.074656 4.735897 2.894707 1.895588 6.183900 5.605113 9.559682 2.342297 6.979658 7.577586 1.000201 0.000000 3.522108 3.031364 4.267744 2.953411 4.729083 5.609684 1.643781 2.002090 3.844695 7.593054 1.043312 1.720883 6.711898 6.774321 0.000000 3.956803 4.093954 4.117011 5.216056 3.006263 1.945048 6.608917 5.775788 10.229364 3.836425 7.362554 8.114324 0.964039 1.603012 7.087691 0.000000 5.467962 5.594874 5.676485 4.460092 6.763544 7.693819 3.085438 4.915034 0.963993 8.949808 2.559256 1.548104 8.797827 8.697643 3.139671 9.403845 0.000000 5.751553 5.897500 5.735420 4.882827 7.124896 7.976554 3.681789 5.236989 1.557967 8.790521 3.253806 2.269965 8.999509 8.793130 3.688078 9.631664 0.963609 0.000000 3.730980 2.737297 4.407278 3.708323 4.906455 5.578546 2.873847 0.972332 5.059399 7.310939 2.491554 3.071516 6.509124 6.515916 1.456297 6.726619 4.304908 4.666124 0.000000 4.520198 3.397777 5.274734 4.530078 5.557215 6.191538 3.655752 1.573184 5.597755 8.034558 3.165225 3.750855 7.083347 7.143951 2.146218 7.191197 4.934689 5.337450 0.963806 0.000000 3.759097 4.151645 2.838352 5.016947 3.830623 3.124550 6.299860 5.645403 9.271939 0.962693 7.024907 7.448197 2.600500 1.620736 6.786920 3.125412 8.362406 8.282021 6.482980 7.188255 0.000000 3.165491 3.657902 2.040563 4.321429 3.558598 3.121797 5.526364 5.080784 8.352647 1.561865 6.238687 6.592514 2.999561 2.158743 6.047665 3.647958 7.442640 7.336984 5.848196 6.622769 0.967391 0.000000 2.099229 3.153313 2.858538 2.413552 0.965594 1.731330 3.975083 4.860238 7.508840 5.177276 4.908997 5.602692 2.921954 3.453477 5.114556 3.590255 6.846599 7.249598 5.520902 6.195257 4.407638 4.115188 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:.5613,.0199,-.4243;.2788,1.1045,.4048;.9891,-1.0749,.3075;-.5704,-.3153,-1.2159;1.636,.4543,-1.3949;2.6842,.4877,-1.0107;-2.149,.0024,-.8768;-1.2185,1.796,1.3019;-5.5019,-1.6128,-.373;4.1041,-1.9094,1.8187;-2.9922,.3512,-.4953;-3.6309,-.3911,-.2394;3.8911,.4467,-.5262;3.9268,-.1688,.2613;-2.7483,.9856,.2963;4.3082,1.2849,-.2963;-4.6682,-1.4905,.0953;-4.6234,-2.1507,.7958;-2.188,1.787,1.3755;-2.4895,2.6762,1.5929;3.5738,-1.183,1.4752;2.6579,-1.4868,1.4071;1.577,.0324,-2.2614; 1.4504391 0.3615288 0.3529367 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= 5.42D-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 -783.907472658789 -783.925892547970 -0.018419889181 -783.944476829072 -0.018584281102 -783.944662307008 -0.000185477936 -783.944674159514 -0.000011852506 -783.944675154987 -0.000000995473 -783.944675203815 -0.000000048828 -783.944675213329 -0.000000009514 -783.944675213363 -0.000000000034 -783.944675213 9 7.814140889262e+02 -3.159118509927e+03 9.377093428316e+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. PT845.600S Wed Jun 28 10:30:45 2023 -24.79698 -24.78386 -24.77654 -19.34152 -19.31093 -19.30486 -19.29746 -19.28887 -19.26550 -6.99999 -1.34434 -1.30458 -1.29465 -1.24485 -1.20934 -1.19189 -1.18357 -1.17513 -1.15047 -0.75958 -0.74826 -0.73673 -0.72796 -0.71421 -0.70611 -0.70361 -0.68234 -0.66572 -0.64539 -0.64140 -0.59883 -0.58712 -0.56869 -0.56155 -0.55413 -0.54907 -0.54133 -0.53882 -0.53247 -0.51970 -0.51146 -0.49882 -0.49824 -0.49346 -0.48739 -0.46062 -0.13538 -0.12272 -0.10436 -0.09446 -0.07878 -0.05662 -0.04918 -0.04466 -0.03270 -0.02196 -0.00612 0.00010 0.00338 0.00746 0.02016 0.02381 0.02874 0.03319 0.03383 0.04804 0.05017 0.05483 0.06377 0.06851 0.07167 0.07375 0.08143 0.08671 0.08985 0.09242 0.10607 0.11911 0.12604 0.13148 0.13436 0.14000 0.14398 0.14614 0.16322 0.16632 0.17176 0.17965 0.18132 0.19100 0.20228 0.20993 0.21547 0.22615 0.23527 0.24806 0.26446 0.27457 0.28250 0.29755 0.30749 0.31633 0.32456 0.33936 0.34398 0.34961 0.35082 0.36118 0.36641 0.37333 0.37677 0.38963 0.40185 0.40362 0.41394 0.42186 0.44310 0.45236 0.46077 0.46475 0.47807 0.49009 0.49844 0.51008 0.52099 0.54108 0.55374 0.56320 0.57180 0.58176 0.59679 0.59690 0.60778 0.63218 0.63579 0.65435 0.66594 0.67217 0.68214 0.68538 0.70522 0.72518 0.73512 0.74207 0.74800 0.76401 0.77187 0.78001 0.79132 0.81834 0.82612 0.83387 0.83602 0.85110 0.86269 0.86494 0.87629 0.88758 0.89272 0.89962 0.91308 0.92422 0.92626 0.93763 0.95334 0.96114 0.96496 0.97817 0.99022 0.99349 1.00194 1.01015 1.01528 1.02951 1.03871 1.04451 1.05310 1.06653 1.07837 1.07948 1.09867 1.10348 1.11093 1.11330 1.11937 1.13277 1.14164 1.15369 1.18003 1.18521 1.19034 1.20296 1.20632 1.21766 1.24002 1.25243 1.25451 1.26230 1.26676 1.27215 1.28872 1.30314 1.32217 1.32787 1.33657 1.34096 1.35577 1.36602 1.37367 1.38895 1.40351 1.41082 1.42409 1.43522 1.43764 1.45790 1.48059 1.49090 1.50407 1.52035 1.52645 1.54327 1.55529 1.55910 1.57182 1.58781 1.61563 1.63952 1.64738 1.65750 1.67320 1.68844 1.72523 1.76199 1.78635 1.80657 1.84282 1.86426 1.91555 1.96336 1.98323 2.00579 2.06154 2.08311 2.09957 2.12223 2.14793 2.19432 2.19882 2.34832 2.36515 2.43779 2.48870 2.54351 2.54358 2.56474 2.58147 2.58899 2.60112 2.63014 2.63629 2.65580 2.66359 2.69012 2.72586 2.75569 2.76934 2.80720 2.81488 2.85270 2.89096 2.95258 2.98224 3.01190 3.02718 3.05421 3.08090 3.08483 3.11171 3.11936 3.12279 3.14441 3.16286 3.16712 3.17467 3.19101 3.21276 3.23508 3.24963 3.26203 3.26551 3.27980 3.28459 3.29555 3.32132 3.33368 3.34997 3.36142 3.38116 3.38244 3.44230 3.45528 3.54005 3.60931 3.62407 3.65837 3.66355 3.67011 3.77316 3.81556 3.82015 3.83099 3.84916 3.84957 3.85107 3.91386 3.93715 3.94367 3.95414 3.97345 4.01123 4.08099 4.10086 4.11520 4.17522 4.18986 4.19859 4.20572 4.23234 4.34606 4.41069 4.44719 4.47250 4.48915 4.49917 4.52312 4.53723 4.54142 4.56192 4.58027 4.58651 4.60104 4.61240 4.61925 4.65283 4.66181 4.68051 4.70218 4.72314 4.73236 4.77360 4.80306 4.81044 4.82169 4.85440 4.86749 4.88444 4.89565 4.90662 4.93508 4.94556 4.96886 4.97676 4.98790 4.99407 5.03422 5.04738 5.06477 5.06816 5.07403 5.07583 5.09080 5.10242 5.11150 5.12587 5.13899 5.15320 5.18243 5.18776 5.22234 5.25179 5.26139 5.28589 5.29388 5.30161 5.30967 5.32553 5.32977 5.37258 5.38880 5.39232 5.40555 5.42690 5.45387 5.46636 5.47016 5.53215 5.56237 5.57932 5.60000 5.61572 5.62573 5.64074 5.64807 5.65212 5.68991 5.69462 5.77477 5.98589 6.26601 6.32306 6.36092 6.37170 6.41693 6.45940 6.50870 6.51414 6.51791 6.52251 6.52773 6.54202 6.56595 6.57141 6.59114 6.62393 6.64798 6.69104 6.75175 6.75521 6.76328 6.79619 6.83131 6.84658 6.85601 6.86091 6.87779 6.89554 6.90594 6.91249 6.95853 6.97261 7.02526 7.04288 7.10307 7.21002 7.22898 7.29898 7.31977 7.35064 7.55609 7.89655 7.91305 14.16019 14.17312 14.20271 14.22122 14.23139 14.23302 14.24059 14.25393 14.26924 14.27680 14.28017 14.29763 14.30001 14.30413 14.31420 14.34177 14.37515 14.43362 14.51980 14.52505 14.53438 14.54976 14.61936 14.66275 14.75914 14.80798 14.85230 14.89395 14.92147 14.94367 15.86251 19.19887 19.20917 19.21752 19.23476 19.24550 19.25420 19.26980 19.29392 19.33926 19.39971 19.40265 19.43653 19.46258 19.50413 19.51287 49.78950 49.84397 49.84743 49.88363 49.89114 49.97697 66.84276 66.93026 66.95855 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 1.184067 -0.426243 -0.447488 -0.404753 -0.870936 0.674362 0.404440 0.380801 0.258698 0.264328 -0.682701 0.562949 -0.669243 0.482709 0.584192 0.256335 -0.494869 0.252614 -0.609435 0.269397 -0.576012 0.334032 0.272757 1.00000 -3.8262 -0.6351 0.6638 3.9349 22.8194 -37.5183 -49.2716 7.4690 -1.8938 -0.7560 44.1429 -16.1948 -27.9481 7.4690 -1.8938 -0.7560 -135.1337 6.2011 -11.0555 -28.4099 -73.9729 28.3510 8.2427 -6.1033 34.3225 -24.0577 -809.8711 -293.7525 -324.5614 429.9394 140.5828 -22.1549 13.7325 -17.7965 -2.3835 -147.8182 -434.3270 -82.6470 -69.7487 -22.7272 -37.2122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF30 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9446752 RMSD=8.889e-09 Dipole=1.1793263,0.8919914,0.4584596 Quadrupole=17.8848404,1.5798871,-19.4647275,20.9041586,6.8966361,4.9878309 PG=C01 [X(B1F3H13O6)] 0 -0.4168178123 -0.235991971 -0.4476768823 0 0.2298034402 -1.119121645 0.4158470925 0 -1.3835714201 0.4998247531 0.2164199352 0 0.5208801816 0.6225697365 -1.0826875651 0 -1.0470986938 -1.0550558403 -1.5511079605 0 -2.0008362458 -1.5839676499 -1.3099588717 0 2.015734751 1.0390665795 -0.5349722007 0 1.7573763848 -1.10397197 1.507151104 0 4.1662223994 3.9709681344 0.4048758224 0 -4.6905412935 -0.2634647987 1.295720911 0 2.8722435527 1.0907603938 -0.0431526795 0 3.0633364624 2.0263048047 0.2926615747 0 -3.1405019415 -2.1247211179 -0.9908146361 0 -3.5488888798 -1.6395011216 -0.2173915055 0 2.8534068994 0.3703700323 0.7112887266 0 -3.1508418067 -3.0725879125 -0.8152771626 0 3.4320652987 3.4558952081 0.7584243304 0 3.005544368 3.9817096184 1.4440927762 0 2.5979676354 -0.6590102644 1.7092508161 0 3.2451946225 -1.3245268536 1.9683012203 0 -3.8491955479 -0.6477570403 1.028821206 0 -3.1739865887 0.0429581894 1.0822046382 0 -1.0845607633 -0.6033009691 -2.403684311