Gaussian 16 GINC-CIBELES2-099 LAMSABHI Optimization 6Agua-BF3 CONF23 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7902,.4593,.4114;1.9313,.041,1.0753;-.3161,.3795,1.2783;.9223,1.7487,-.0743;.5656,-.4559,-.7671;.5495,-1.4443,-.5438;-.2528,-.2013,-1.3928;.1669,2.6828,-1.7469;-2.2372,.5811,.6531;.2275,-1.9831,2.9086;-1.3677,.2232,-2.1431;-2.0944,.3069,-1.4908;.4888,-2.9252,-.0645;1.1906,-3.4711,-.4256;-1.1583,1.1414,-2.4225;.6513,-2.8707,.9055;-2.9868,.5134,.0487;-3.4647,-.2737,.3174;-.5275,2.8055,-2.4048;-1.1463,3.4182,-2.0024;1.0191,-2.3615,2.5179;1.5716,-1.5946,2.3211; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212272/Gau-25568.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212272/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF23/ #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 6Agua-BF3 CONF23 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3848 1.4078 1.3841 1.5089 1.0134 1.0612 1.5578 1.4093 0.9644 0.9652 0.9605 0.9801 0.9823 1.7914 0.9597 0.985 1.7797 1.7304 0.9592 0.9593 0.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 109.5814 111.7768 108.2906 110.1098 109.2468 107.7709 114.9537 115.4519 110.5872 104.947 105.3299 105.5195 162.023 113.3584 104.1262 106.3456 161.2046 99.1645 105.6062 113.215 98.2254 105.0456 111.8843 108.6479 103.9851 99.5267 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 A27 A28 A29 A30 A31 A32 5 5 13 5 5 13 6 7 16 6 7 16 13 11 21 13 11 21 18 8 1 18 8 1 -1 -1 -1 -2 -2 -2 177.3112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.033 165.8605 184.7338 184.0529 182.3182 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 52.877 -176.5064 -66.4166 64.2 173.958 -55.4254 -52.1211 58.1024 79.5353 -170.2412 -116.2824 -1.5575 112.5292 -132.746 23.2349 -87.7499 -35.06 75.6529 -1.5326 -112.9836 111.451 75.0366 -31.3647 -167.9544 85.6444 22.3462 -87.5745 109.9206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 678.0610594535 22 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= 292 RedAO= T EigKep= 2.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 36 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00129 0.00145 0.00290 0.00454 0.00701 0.00916 0.01469 0.01789 0.02078 0.02283 0.02341 0.02736 0.03150 0.03464 0.03559 0.04145 0.04340 0.04736 0.05548 0.06217 0.07002 0.07233 0.07549 0.07857 0.08620 0.10543 0.11777 0.12032 0.12862 0.13170 0.14134 0.14308 0.15708 0.16200 0.16694 0.17014 0.21820 0.23849 0.25503 0.25776 0.30629 0.36797 0.37517 0.45187 0.46712 0.49590 0.50470 0.50908 0.51544 0.54509 0.54587 0.54718 0.55435 0.55598 0.55665 0.56686 0.79551 1.29004 2.27027 -1.93516725e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63863 2.67399 2.63398 2.85033 1.90346 1.98696 3.01217 2.73551 1.83404 1.83653 1.81793 1.85224 1.85342 3.40841 1.81788 1.86367 3.41182 3.28227 1.81656 1.81674 1.83772 1.91197 1.96155 1.88394 1.92506 1.90452 1.87532 2.00222 1.99612 1.95535 1.84103 1.83872 1.84920 2.75642 2.07562 1.85315 1.86678 2.73064 1.78064 1.86157 2.22921 1.74766 1.85901 2.22714 2.11761 1.85044 1.75094 3.11113 3.06070 2.85756 3.24790 3.20201 3.20835 0.88609 -3.10293 -1.19048 1.10368 3.00542 -0.98361 -0.84632 1.08710 1.46084 -2.88892 -2.27660 -0.18667 1.71827 -2.47499 0.39832 -1.54598 -0.33145 1.61447 -0.13829 -2.27400 2.13571 1.75078 -0.21098 -2.36257 1.95886 -0.16562 -2.26248 2.09686 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00006 0.00005 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00009 0.00000 -0.00000 0.00020 0.00005 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00004 -0.00000 0.00005 0.00004 -0.00001 0.00001 0.00017 -0.00013 -0.00004 -0.00003 -0.00018 -0.00006 -0.00000 -0.00013 -0.00003 0.00001 0.00021 -0.00015 0.00001 0.00000 -0.00005 0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00016 -0.00004 -0.00020 -0.00008 -0.00020 -0.00008 0.00029 0.00031 0.00039 0.00041 0.00015 0.00001 0.00009 -0.00006 -0.00046 -0.00047 -0.00007 -0.00002 0.00041 0.00058 -0.00017 0.00002 0.00005 -0.00017 -0.00014 -0.00015 -0.00027 0.00012 0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00010 0.00005 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 -0.00009 0.00000 -0.00001 0.00023 0.00010 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00006 -0.00004 -0.00003 -0.00002 0.00007 0.00001 0.00006 -0.00001 0.00000 -0.00003 -0.00005 0.00004 0.00001 0.00002 0.00006 0.00001 0.00003 0.00012 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00008 0.00017 0.00002 0.00017 0.00003 0.00014 0.00000 -0.00007 -0.00005 -0.00024 -0.00022 -0.00001 -0.00005 0.00012 0.00008 -0.00012 -0.00019 -0.00015 -0.00014 0.00020 0.00013 0.00007 0.00006 -0.00002 0.00002 -0.00006 0.00024 0.00014 0.00010 0.00004 -0.00009 0.00003 -0.00001 -0.00001 -0.00002 0.00010 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00018 0.00000 -0.00001 0.00043 0.00015 -0.00000 -0.00001 -0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00006 0.00002 0.00023 -0.00014 -0.00004 -0.00006 -0.00023 -0.00002 0.00000 -0.00011 0.00003 0.00002 0.00025 -0.00004 0.00002 0.00002 -0.00004 0.00004 0.00002 -0.00001 0.00007 0.00007 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 -0.00008 0.00021 0.00026 0.00014 0.00019 0.00014 -0.00005 0.00021 0.00002 -0.00058 -0.00066 -0.00021 -0.00017 0.00062 0.00071 -0.00010 0.00008 0.00004 -0.00015 -0.00020 0.00009 -0.00013 0.00022 2.63867 2.67390 2.63401 2.85033 1.90346 1.98694 3.01227 2.73553 1.83402 1.83651 1.81793 1.85224 1.85338 3.40823 1.81789 1.86366 3.41226 3.28242 1.81656 1.81674 1.83772 1.91199 1.96150 1.88392 1.92508 1.90456 1.87531 2.00221 1.99608 1.95537 1.84104 1.83878 1.84922 2.75665 2.07547 1.85311 1.86673 2.73041 1.78062 1.86157 2.22910 1.74769 1.85903 2.22739 2.11757 1.85046 1.75096 3.11109 3.06074 2.85758 3.24789 3.20208 3.20842 0.88610 -3.10294 -1.19050 1.10364 3.00536 -0.98369 -0.84611 1.08736 1.46098 -2.88873 -2.27646 -0.18672 1.71848 -2.47497 0.39774 -1.54664 -0.33166 1.61430 -0.13767 -2.27329 2.13562 1.75086 -0.21094 -2.36272 1.95866 -0.16553 -2.26261 2.09708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.000901 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.675723e-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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3963 1.415 1.3938 1.5083 1.0073 1.0515 1.594 1.4476 0.9705 0.9718 0.962 0.9802 0.9808 1.8037 0.962 0.9862 1.8055 1.7369 0.9613 0.9614 0.9725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 109.5477 112.3885 107.9416 110.298 109.1209 107.4481 114.719 114.3694 112.0333 105.483 105.3511 105.9514 157.9313 118.924 106.1778 106.9589 156.454 102.0232 106.6602 127.7244 100.1334 106.5132 127.6056 121.33 106.0224 100.3212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 5 5 13 5 5 6 7 16 6 7 13 11 21 13 11 18 8 1 18 8 -1 -1 -1 -2 -2 178.2544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.3652 163.7263 186.0909 183.4616 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 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 50.7695 -177.7848 -68.2093 63.2364 172.1978 -56.3564 -48.4908 62.2863 83.6999 -165.523 -130.4396 -10.6956 98.4495 -141.8064 22.8219 -88.5782 -18.9906 92.5021 -7.9235 -130.2909 122.3674 100.3121 -12.0884 -135.3652 112.2343 -9.4894 -129.6307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0215978995 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7902,.4593,.4114;1.9313,.041,1.0753;-.3161,.3795,1.2783;.9223,1.7486,-.0743;.5656,-.4559,-.7671;.5495,-1.4443,-.5438;-.2528,-.2013,-1.3928;.1669,2.6828,-1.7469;-2.2372,.5811,.6531;.2275,-1.9831,2.9086;-1.3677,.2232,-2.1431;-2.0944,.3069,-1.4908;.4888,-2.9252,-.0645;1.1906,-3.4711,-.4256;-1.1583,1.1414,-2.4225;.6513,-2.8707,.9055;-2.9868,.5134,.0487;-3.4647,-.2737,.3173;-.5275,2.8055,-2.4048;-1.1463,3.4182,-2.0024;1.0191,-2.3615,2.5179;1.5716,-1.5946,2.3211; 0.000000 1.384830 0.000000 1.407828 2.281784 0.000000 1.384095 2.292523 2.288583 0.000000 1.508919 2.346525 2.378931 2.338250 0.000000 2.143340 2.595513 2.719568 3.248719 1.013354 0.000000 2.186189 3.304608 2.734326 2.630942 1.061243 1.705703 0.000000 3.160742 4.249289 3.832762 2.059300 3.312165 4.315795 2.935911 0.000000 3.039527 4.224489 2.030343 3.445985 3.308826 3.647016 2.955627 3.994607 0.000000 3.538104 3.218827 2.921537 4.827659 3.994640 3.509036 4.680542 6.591466 4.211552 0.000000 3.352266 4.612422 3.582812 3.442549 2.468301 3.002322 1.409309 2.926029 2.950023 5.738629 0.000000 3.458664 4.781344 3.291729 3.631201 2.860321 3.309619 1.912941 3.290024 2.165989 5.476238 0.980125 0.000000 3.431034 3.489673 3.656821 4.693909 2.568420 1.557765 3.119930 5.863729 4.498894 3.129655 4.204736 4.376473 0.000000 4.038450 3.890525 4.472297 5.238465 3.098147 2.129105 3.702766 6.376832 5.416085 3.776074 4.810692 5.118497 0.959689 0.000000 3.506138 4.794908 3.871185 3.195625 2.874721 3.623794 1.919153 2.142129 3.307135 6.332737 0.982335 1.562325 4.981025 5.548008 0.000000 3.369357 3.185155 3.411631 4.729915 2.938726 2.036115 3.636673 6.173416 4.508019 2.231545 4.789859 4.835078 0.984981 1.556678 5.517932 0.000000 3.794785 5.046231 2.943210 4.101448 3.771636 4.085298 3.172347 4.228039 0.965217 4.974247 2.740414 1.791391 4.890510 5.792474 3.137629 5.042078 0.000000 4.318575 5.457966 3.356123 4.846495 4.177624 4.269160 3.639492 5.117640 1.532936 4.823725 3.270763 2.341763 4.775579 5.696234 3.850773 4.902196 0.959217 0.000000 3.895064 5.079240 4.415329 2.941080 3.809693 4.762702 3.184393 0.964426 4.149893 7.192518 2.728113 3.087683 6.272992 6.801803 1.779739 6.675833 4.161900 5.051564 0.000000 4.281527 5.509006 4.548164 3.283916 4.412003 5.352283 3.777695 1.526690 4.036194 7.428267 3.205763 3.292593 6.831391 7.443807 2.315292 7.158068 4.004018 4.938228 0.959334 0.000000 3.527952 2.946988 3.291279 4.860208 3.824597 3.230448 4.645153 6.660219 4.768645 0.960503 5.839697 5.734377 2.695802 3.150366 6.435736 1.730413 5.514470 5.413449 7.302168 7.650256 0.000000 2.911340 2.087180 2.923685 4.163698 3.441679 3.045483 4.366076 6.067689 4.692863 1.517524 5.645592 5.620063 2.938326 3.348283 6.118798 2.116467 5.512393 5.578852 6.789710 7.155923 0.965454 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.258,-.9729,.2053;-1.3937,-1.7543,.074;-.3868,-.1387,1.332;.8864,-1.744,.3125;-.1244,-.1201,-1.0324;-.9476,.421,-1.2696;.7459,.4856,-1.0771;2.8267,-1.4363,-.3049;.8808,1.3962,1.7315;-3.2284,.5371,1.3946;1.9264,1.2535,-1.0233;1.8893,1.714,-.1589;-2.2519,1.2428,-1.4939;-2.7026,1.0253,-2.3127;2.6569,.6016,-.9427;-2.847,.9531,-.7644;1.4836,2.1245,1.537;.958,2.9229,1.6174;3.5737,-.8533,-.4843;4.0147,-.7464,.361;-3.5788,.1556,.5857;-3.1392,-.7016,.5225; 1.1215573 0.5711048 0.5079193 -24.65458 -24.65015 -24.64933 -19.16646 -19.15970 -19.15936 -19.15879 -19.15231 -19.14370 -6.86949 -1.21274 -1.16761 -1.16640 -1.07294 -1.05778 -1.05283 -1.04678 -1.04133 -1.02657 -0.59832 -0.59432 -0.57337 -0.57294 -0.56663 -0.56581 -0.55456 -0.53816 -0.51545 -0.50539 -0.45945 -0.44881 -0.43478 -0.42746 -0.42292 -0.41773 -0.41467 -0.41041 -0.39743 -0.38960 -0.37800 -0.37176 -0.35870 -0.35428 -0.35002 -0.34648 -0.33682 -0.02513 -0.00285 0.01412 0.02303 0.05051 0.06296 0.07583 0.08531 0.10005 0.10668 0.11861 0.11964 0.12647 0.13097 0.14599 0.15099 0.15709 0.15815 0.16237 0.16746 0.17418 0.17870 0.18126 0.19593 0.20421 0.21323 0.21858 0.23283 0.24042 0.24207 0.24642 0.25346 0.25472 0.26442 0.27544 0.28185 0.28625 0.29542 0.30213 0.30510 0.30984 0.32733 0.33561 0.34203 0.34986 0.36197 0.37732 0.38626 0.39071 0.41820 0.42206 0.43728 0.44541 0.46431 0.47704 0.48909 0.49382 0.50336 0.52027 0.53601 0.53619 0.55611 0.56645 0.56981 0.58030 0.60195 0.61338 0.61815 0.63053 0.66369 0.66898 0.75915 0.91104 0.92381 0.92771 0.94186 0.95326 0.96348 0.97146 0.97728 0.97979 0.98672 0.99638 1.00464 1.02620 1.03976 1.06057 1.06453 1.07711 1.08692 1.10549 1.17719 1.20309 1.21067 1.22887 1.24906 1.25798 1.26737 1.27530 1.28758 1.30515 1.32180 1.33040 1.35060 1.36323 1.37380 1.38813 1.39126 1.39694 1.41221 1.41565 1.43601 1.44206 1.45995 1.46469 1.48527 1.49287 1.52616 1.54986 1.57118 1.57887 1.60487 1.61458 1.63069 1.63775 1.65963 1.67984 1.69143 1.71194 1.74786 1.76116 1.81604 1.86756 1.96029 1.97859 1.98666 1.99411 1.99662 2.02354 2.06881 2.10860 2.11279 2.13315 2.15493 2.24638 2.26401 2.26895 2.27977 2.34178 2.35972 2.37337 2.41571 2.52646 2.55238 2.59230 2.59804 2.63092 2.64426 2.64788 2.71428 2.73266 2.78122 2.83862 2.87375 3.06572 3.07427 3.08745 3.09051 3.10086 3.12031 3.14512 3.15853 3.17226 3.20138 3.23152 3.25783 3.28003 3.28962 3.30449 3.30903 3.32996 3.45574 3.57482 3.64701 3.67397 3.68106 3.69919 3.77114 3.79228 3.80187 3.80394 3.81730 3.83224 3.83527 3.85432 3.86821 3.87499 3.88495 3.89060 3.89914 3.93005 3.95926 3.97875 4.09533 4.26029 4.27319 4.39725 4.64225 4.66761 4.96234 4.97098 4.97179 4.99295 5.01045 5.08272 5.32534 5.35137 5.36110 5.36971 5.37508 5.55026 5.58334 5.60065 5.61472 5.63328 5.65540 5.82969 6.30132 6.32552 6.37508 6.38133 6.43180 6.44802 6.47530 6.60384 6.64618 14.56086 49.84830 49.85382 49.86745 49.88171 49.92282 49.95399 66.82483 66.83978 66.84904 1-A. -0.9553 2.7760 1.0012 3.1018 -59.2044 -62.8592 -57.4596 -3.8366 7.3483 3.5312 0.6367 -3.0181 2.3815 -3.8366 7.3483 3.5312 20.6195 19.8320 -5.3994 -0.3924 -7.6411 12.5388 -31.9622 2.9200 17.7418 -5.5010 -1707.3403 -571.1120 -376.7563 -13.0124 143.7784 5.0360 51.8142 31.6793 -4.5136 -396.0736 -297.4649 -168.9554 -31.8439 -3.9813 -31.2602 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5655,.456,.4826;1.6841,.062,1.2197;-.5996,.2996,1.2702;.667,1.7685,.0245;.4677,-.4391,-.7275;.5134,-1.4251,-.5269;-.3252,-.2051,-1.3772;.1372,2.636,-1.5648;-2.3268,.5173,.6239;.7965,-2.3793,3.2231;-1.4311,.2412,-2.1977;-2.1897,.3376,-1.5845;.5833,-2.9433,-.0462;1.1856,-3.5456,-.4932;-1.195,1.1504,-2.4795;.8522,-2.9191,.9024;-3.0541,.5693,-.0185;-3.7754,.0436,.3386;-.3175,2.7271,-2.4174;-.6966,3.6104,-2.432;1.3899,-2.3872,2.466;1.5915,-1.4556,2.2733; 0.000000 1.396302 0.000000 1.415014 2.296538 0.000000 1.393840 2.318409 2.305092 0.000000 1.508332 2.349952 2.382346 2.340644 0.000000 2.135486 2.575354 2.728200 3.244486 1.007269 0.000000 2.165500 3.294318 2.709031 2.616184 1.051452 1.707271 0.000000 3.021284 4.095409 3.746855 1.886647 3.204185 4.208554 2.884641 0.000000 2.896390 4.080316 1.856938 3.299596 3.248027 3.628179 2.921016 3.917960 0.000000 3.949978 3.280419 3.597156 5.239433 4.413539 3.879750 5.210342 6.965083 4.990055 0.000000 3.349169 4.627671 3.566697 3.416603 2.495951 3.057691 1.447567 2.931803 2.973165 6.419797 0.000000 3.446453 4.790125 3.267884 3.577270 2.898135 3.395942 1.952870 3.270663 2.219894 6.277833 0.980163 0.000000 3.440187 3.441750 3.694430 4.713027 2.597787 1.593972 3.177204 5.799493 4.570906 3.324345 4.339112 4.562923 0.000000 4.165253 4.024570 4.591589 5.364353 3.196970 2.224722 3.771310 6.360817 5.485606 3.914387 4.908380 5.259543 0.961983 0.000000 3.515074 4.812258 3.890822 3.181045 2.891475 3.655810 1.951694 2.195039 3.363411 6.996006 0.980789 1.565585 5.083512 5.627197 0.000000 3.413100 3.111155 3.550082 4.772619 2.992410 2.095075 3.734733 6.120247 4.689539 2.383258 4.981076 5.103267 0.986214 1.565721 5.673521 0.000000 3.655959 4.923534 2.785391 3.909834 3.731303 4.118678 3.145265 4.104480 0.971849 5.833486 2.736892 1.803653 5.056709 5.927347 3.138516 5.317539 0.000000 4.362810 5.530091 3.319487 4.775821 4.401437 4.615132 3.861229 5.064731 1.550558 5.923870 3.459343 2.509772 5.297878 6.179435 3.978025 5.523516 0.961284 0.000000 3.787867 4.933345 4.423884 2.802021 3.673845 4.637404 3.111270 0.970530 4.262624 7.689701 2.732820 3.147769 6.211879 6.731146 1.805459 6.653442 4.230837 5.172389 0.000000 4.476448 5.620868 4.967611 3.359575 4.545293 5.518209 3.976067 1.548093 4.643656 8.371756 3.456380 3.695817 7.090963 7.649207 2.510438 7.493415 4.542186 5.466033 0.961380 0.000000 3.563265 2.763694 3.550649 4.873676 3.852746 3.263556 4.740567 6.561202 5.063893 0.962007 6.051146 6.053440 2.696408 3.184411 6.607119 1.736901 5.887558 6.092169 7.274514 8.019671 0.000000 2.813012 1.849702 2.981255 4.038057 3.361652 3.000660 4.308523 5.795446 4.686745 1.545190 5.657288 5.691672 2.934206 3.490921 6.094631 2.137241 5.561896 5.898633 6.568215 7.282809 0.972479 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2395,-.842,.2935;-1.4148,-1.592,.2183;-.3153,.0482,1.3908;.896,-1.6435,.3986;-.1143,-.0453,-.9812;-.9352,.4826,-1.2303;.7615,.5327,-1.0473;2.6484,-1.5129,-.2879;.9416,1.3682,1.7459;-3.9029,.2748,1.26;2.0165,1.2538,-1.0238;2.0462,1.6989,-.1511;-2.2989,1.2702,-1.4763;-2.7108,1.2274,-2.3447;2.7124,.5632,-.998;-2.9485,.903,-.8315;1.6592,2.0033,1.5841;1.3904,2.8321,1.9902;3.4005,-1.0837,-.7263;4.1824,-1.3162,-.2174;-3.7176,-.0727,.3823;-3.0435,-.763,.5038; 1.1488724 0.5521022 0.5059663 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= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 -3.75842897e-01 1.09217707e+00 3.93914716e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002408809 -0.000560365 -0.002645816 0.004645312 -0.006421627 0.004268097 -0.009142502 -0.001999652 0.003245687 -0.001707509 0.007303151 -0.006024932 -0.000573787 -0.002452988 -0.001615863 0.000146851 0.003794300 -0.000275485 0.002592381 -0.000318325 0.002520430 0.004137696 -0.000419254 0.004595564 0.004985190 0.000392081 0.004142885 -0.002486889 0.001235467 0.002651071 -0.000836150 -0.000269532 -0.001902994 -0.001292519 0.000631215 -0.000230333 -0.001163575 0.000417661 -0.000857729 0.001475696 -0.002934761 -0.001312411 -0.000810011 0.000668390 -0.001117499 0.000634848 -0.001093269 0.002092753 -0.000136730 0.001003860 -0.003949620 -0.002745300 -0.002090860 0.001670488 -0.000891372 -0.002464207 -0.003322464 -0.001964265 0.003381282 0.000849653 -0.000253604 -0.002740242 -0.001824362 0.002977431 0.004937674 -0.000957120 0.009142502 0.002904276 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549731000534 -783.549731233767 -0.000000233233 -783.549731233469 0.000000000298 -783.549731237087 -0.000000003618 -783.549731237136 -0.000000000049 -783.549731237159 -0.000000000023 -783.549731237 6 7.811830906887e+02 -3.213632714386e+03 9.718304591870e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT14745S Fri Sep 30 01:56:31 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.902209 -0.364172 -0.427054 -0.378171 -0.885984 0.513308 0.567680 0.303818 0.293353 0.258725 -0.745315 0.383687 -0.692641 0.286435 0.404282 0.412895 -0.561263 0.268442 -0.556021 0.263988 -0.534062 0.285860 -0.00000 -24.65716 -24.65582 -24.65581 -19.17287 -19.15297 -19.15069 -19.14637 -19.14316 -19.13771 -6.87786 -1.21474 -1.17309 -1.16893 -1.07426 -1.04755 -1.03994 -1.03405 -1.03264 -1.02008 -0.60376 -0.59888 -0.57232 -0.56688 -0.56386 -0.55875 -0.54694 -0.53449 -0.51468 -0.50776 -0.45461 -0.44455 -0.43352 -0.42460 -0.41870 -0.41742 -0.40964 -0.40348 -0.39697 -0.38786 -0.38197 -0.37064 -0.35376 -0.34522 -0.34335 -0.33890 -0.33141 -0.01602 0.00266 0.01898 0.02566 0.05240 0.06360 0.08038 0.09380 0.09780 0.11331 0.11706 0.12846 0.13200 0.14258 0.15144 0.15432 0.15673 0.16233 0.16442 0.17452 0.18041 0.18934 0.19311 0.19770 0.20349 0.20991 0.22808 0.23359 0.23630 0.24698 0.25167 0.25658 0.26062 0.27270 0.28112 0.28693 0.29166 0.29654 0.30147 0.31001 0.31448 0.32138 0.33831 0.34183 0.35369 0.35761 0.37137 0.37937 0.38658 0.40554 0.42098 0.43296 0.46520 0.47332 0.48322 0.49077 0.49297 0.50624 0.51101 0.53251 0.53949 0.54730 0.55604 0.56450 0.58051 0.59684 0.62727 0.63333 0.63611 0.66628 0.68397 0.76668 0.90683 0.92750 0.93574 0.93910 0.96771 0.97550 0.97700 0.98550 0.99775 1.00318 1.01809 1.01897 1.03774 1.05844 1.06337 1.06945 1.07890 1.09366 1.10461 1.18084 1.21810 1.22063 1.23106 1.25336 1.26682 1.27605 1.28077 1.30219 1.32504 1.32737 1.33577 1.34451 1.35282 1.36819 1.37956 1.38905 1.39281 1.40283 1.41165 1.42717 1.44115 1.45441 1.46477 1.48120 1.49131 1.52313 1.54639 1.56022 1.56706 1.59292 1.60497 1.61846 1.62857 1.67540 1.71210 1.72111 1.73842 1.74667 1.76305 1.81850 1.87765 1.94171 1.96527 1.99075 2.00113 2.00344 2.03084 2.05731 2.07413 2.19444 2.20166 2.23033 2.25320 2.26879 2.27306 2.29246 2.30939 2.35976 2.40226 2.41386 2.45303 2.47640 2.50656 2.52336 2.64880 2.64926 2.66711 2.68256 2.71905 2.75261 2.83105 2.86811 3.07364 3.07511 3.10114 3.10292 3.10621 3.13303 3.16422 3.17767 3.19494 3.20296 3.23215 3.26088 3.27985 3.29362 3.29923 3.30359 3.32334 3.44657 3.60086 3.65958 3.69449 3.69692 3.70757 3.76911 3.78471 3.79848 3.80603 3.81258 3.83099 3.84047 3.86343 3.87347 3.88214 3.88921 3.89074 3.89945 3.91836 3.95220 3.97114 4.07790 4.23651 4.25508 4.38270 4.63869 4.66595 4.95381 4.95983 4.96882 4.97957 5.00473 5.06395 5.33058 5.35304 5.36097 5.36515 5.37873 5.51773 5.60429 5.61985 5.63572 5.63643 5.65183 5.79236 6.29972 6.32476 6.37198 6.40302 6.43432 6.44982 6.49558 6.63201 6.68903 14.53802 49.84623 49.85661 49.86796 49.87824 49.91595 49.95248 66.82034 66.83582 66.84161 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 B F F F O H H H H H O H O H H H O H O H O H 0.914039 -0.364850 -0.393353 -0.380629 -0.871924 0.525854 0.558487 0.296767 0.289415 0.270535 -0.710965 0.377009 -0.684628 0.285722 0.387892 0.407365 -0.591907 0.282014 -0.589283 0.278823 -0.583671 0.297287 -0.00000 -3.03815332e-01 9.30048772e-01 4.73410633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7722 2.3639 1.2033 2.7627 -50.5905 -61.0068 -56.5126 -6.6190 4.0859 3.4010 5.4461 -4.9702 -0.4760 -6.6190 4.0859 3.4010 28.6841 15.7681 -0.1332 10.1683 -8.2732 18.9402 -37.7355 13.8043 22.1925 2.4420 -1467.3104 -538.9793 -379.8737 -147.0349 1.7349 16.7652 63.3493 45.7553 3.1817 -363.2115 -303.0847 -142.1102 -27.8774 27.0314 -15.2729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5497312 3.77E-9 7.067E-6 -1.9123101,5.1343241,-3.222014,-2.9929765,-3.4989848,-3.6776407 C01 [X(B1F3H12O6)] -0.8164318 -0.5844906 0.4161994 -0.000016302 0.000015537 -0.000012754 0.000009617 -0.000003383 0.000005012 0.000001765 -0.000001939 -0.000000495 0.000001330 -0.000011544 0.000005871 0.000006561 -0.000002101 -0.000004670 -0.000002907 0.000009986 -0.000000474 -0.000000313 -0.000004077 0.000007286 0.000000927 0.000003448 -0.000008984 -0.000005719 0.000001090 -0.000003112 0.000005729 0.000001653 0.000001568 0.000002632 0.000011132 -0.000000819 0.000006675 0.000007151 0.000008700 -0.000005281 -0.000010546 0.000009730 0.000002649 0.000002385 -0.000001554 -0.000014470 -0.000019827 -0.000011686 0.000000309 -0.000001242 -0.000010841 0.000006575 -0.000002934 0.000001633 0.000001055 0.000000087 -0.000002143 0.000003542 0.000007504 0.000014707 0.000002532 -0.000002175 -0.000001589 -0.000007121 0.000005666 0.000002928 0.000000213 -0.000005870 0.000001687 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5655,.456,.4826;1.6841,.062,1.2197;-.5996,.2996,1.2702;.667,1.7685,.0245;.4677,-.4391,-.7275;.5134,-1.4251,-.5269;-.3252,-.2051,-1.3772;.1372,2.636,-1.5648;-2.3268,.5173,.6239;.7965,-2.3793,3.2231;-1.4311,.2412,-2.1977;-2.1897,.3376,-1.5845;.5833,-2.9433,-.0462;1.1856,-3.5456,-.4932;-1.195,1.1504,-2.4795;.8522,-2.9191,.9024;-3.0541,.5693,-.0185;-3.7754,.0436,.3386;-.3175,2.7271,-2.4174;-.6966,3.6104,-2.432;1.3899,-2.3872,2.466;1.5915,-1.4556,2.2733; Gaussian 16 GINC-CIBELES2-099 LAMSABHI Optimization 6Agua-BF3 CONF23 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5655,.456,.4826;1.6841,.062,1.2197;-.5996,.2996,1.2702;.667,1.7685,.0245;.4677,-.4391,-.7275;.5134,-1.4251,-.5269;-.3252,-.2051,-1.3772;.1372,2.636,-1.5648;-2.3268,.5173,.6239;.7965,-2.3793,3.2231;-1.4311,.2412,-2.1977;-2.1897,.3376,-1.5845;.5833,-2.9433,-.0462;1.1856,-3.5456,-.4932;-1.195,1.1504,-2.4795;.8522,-2.9191,.9024;-3.0541,.5693,-.0185;-3.7754,.0436,.3386;-.3175,2.7271,-2.4174;-.6966,3.6104,-2.432;1.3899,-2.3872,2.466;1.5915,-1.4556,2.2733; Optimization 6Agua-BF3 CONF23 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF23/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3963 1.415 1.3938 1.5083 1.0073 1.0515 1.594 1.4476 0.9705 0.9718 0.962 0.9802 0.9808 1.8037 0.962 0.9862 1.8055 1.7369 0.9613 0.9614 0.9725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 109.5477 112.3885 107.9416 110.298 109.1209 107.4481 114.719 114.3694 112.0333 105.483 105.3511 105.9514 157.9313 118.924 106.1778 106.9589 156.454 102.0232 106.6602 127.7244 100.1334 106.5132 127.6056 121.33 106.0224 100.3212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 5 5 13 5 5 13 6 7 16 6 7 16 13 11 21 13 11 21 18 8 1 18 8 1 -1 -1 -1 -2 -2 -2 178.2544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.3652 163.7263 186.0909 183.4616 183.8251 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 50.7695 -177.7848 -68.2093 63.2364 172.1978 -56.3564 -48.4908 62.2863 83.6999 -165.523 -130.4396 -10.6956 98.4495 -141.8064 22.8219 -88.5782 -18.9906 92.5021 -7.9235 -130.2909 122.3674 100.3121 -12.0884 -135.3652 112.2343 -9.4894 -129.6307 120.1413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00055 0.00074 0.00175 0.00230 0.00312 0.00353 0.00464 0.00580 0.00770 0.01128 0.01171 0.01301 0.01505 0.01706 0.01982 0.02137 0.02243 0.02494 0.02784 0.02822 0.03129 0.03278 0.03345 0.03405 0.04124 0.05179 0.05274 0.05870 0.06273 0.06831 0.08129 0.08337 0.09371 0.09686 0.09942 0.11486 0.12197 0.14812 0.19034 0.20094 0.27880 0.29305 0.30057 0.34339 0.38831 0.39722 0.45820 0.46268 0.47728 0.49202 0.49370 0.50127 0.54034 0.54093 0.54267 0.54312 0.64254 0.98484 1.06921 Angle between quadratic step and forces= 72.08 degrees. 1 2 3 0.00098558 0.00000170 0.00000000 0.00000108 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63863 2.67399 2.63398 2.85033 1.90346 1.98696 3.01217 2.73551 1.83404 1.83653 1.81793 1.85224 1.85342 3.40841 1.81788 1.86367 3.41182 3.28227 1.81656 1.81674 1.83772 1.91197 1.96155 1.88394 1.92506 1.90452 1.87532 2.00222 1.99612 1.95535 1.84103 1.83872 1.84920 2.75642 2.07562 1.85315 1.86678 2.73064 1.78064 1.86157 2.22921 1.74766 1.85901 2.22714 2.11761 1.85044 1.75094 3.11113 3.06070 2.85756 3.24790 3.20201 3.20835 0.88609 -3.10293 -1.19048 1.10368 3.00542 -0.98361 -0.84632 1.08710 1.46084 -2.88892 -2.27660 -0.18667 1.71827 -2.47499 0.39832 -1.54598 -0.33145 1.61447 -0.13829 -2.27400 2.13571 1.75078 -0.21098 -2.36257 1.95886 -0.16562 -2.26248 2.09686 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 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 0.00006 -0.00003 -0.00009 0.00007 -0.00005 -0.00004 0.00041 0.00012 -0.00003 -0.00001 -0.00001 0.00005 -0.00011 -0.00080 0.00001 -0.00004 0.00116 0.00034 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00007 -0.00002 0.00001 -0.00016 -0.00010 -0.00013 -0.00028 0.00039 0.00008 0.00082 -0.00049 -0.00008 -0.00009 -0.00096 0.00006 -0.00001 -0.00103 0.00028 0.00006 0.00107 0.00087 0.00005 0.00009 0.00019 0.00021 -0.00000 -0.00007 0.00012 0.00031 0.00063 0.00016 0.00069 0.00022 0.00061 0.00014 0.00049 0.00064 -0.00006 0.00008 0.00003 -0.00048 0.00038 -0.00012 -0.00301 -0.00336 -0.00080 -0.00091 0.00314 0.00387 -0.00073 0.00087 0.00039 0.00012 -0.00036 0.00048 -0.00058 0.00106 0.00006 -0.00003 -0.00009 0.00007 -0.00005 -0.00004 0.00041 0.00012 -0.00003 -0.00001 -0.00001 0.00005 -0.00011 -0.00080 0.00001 -0.00004 0.00116 0.00034 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00007 -0.00002 0.00001 -0.00016 -0.00010 -0.00013 -0.00028 0.00039 0.00008 0.00082 -0.00049 -0.00008 -0.00009 -0.00096 0.00006 -0.00001 -0.00103 0.00028 0.00006 0.00107 0.00087 0.00005 0.00009 0.00019 0.00021 -0.00000 -0.00007 0.00012 0.00031 0.00063 0.00016 0.00069 0.00022 0.00061 0.00014 0.00049 0.00064 -0.00006 0.00008 0.00003 -0.00048 0.00038 -0.00012 -0.00301 -0.00336 -0.00080 -0.00091 0.00314 0.00387 -0.00073 0.00087 0.00039 0.00012 -0.00036 0.00048 -0.00058 0.00106 2.63869 2.67396 2.63389 2.85040 1.90342 1.98691 3.01258 2.73563 1.83400 1.83651 1.81792 1.85229 1.85332 3.40761 1.81789 1.86363 3.41298 3.28261 1.81657 1.81673 1.83771 1.91196 1.96155 1.88388 1.92513 1.90450 1.87533 2.00206 1.99602 1.95522 1.84075 1.83911 1.84928 2.75724 2.07513 1.85307 1.86670 2.72968 1.78070 1.86156 2.22818 1.74794 1.85907 2.22820 2.11848 1.85049 1.75102 3.11131 3.06091 2.85756 3.24783 3.20213 3.20866 0.88673 -3.10276 -1.18979 1.10390 3.00603 -0.98346 -0.84583 1.08774 1.46078 -2.88884 -2.27657 -0.18715 1.71865 -2.47511 0.39531 -1.54934 -0.33225 1.61355 -0.13515 -2.27014 2.13499 1.75165 -0.21059 -2.36245 1.95850 -0.16514 -2.26306 2.09792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.004976 0.000986 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.688984e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 677.0907309181 22 22 22 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) -0.0212976448 0.000000 1.396302 0.000000 1.415014 2.296538 0.000000 1.393840 2.318409 2.305092 0.000000 1.508332 2.349952 2.382346 2.340644 0.000000 2.135486 2.575354 2.728200 3.244486 1.007269 0.000000 2.165500 3.294318 2.709031 2.616184 1.051452 1.707271 0.000000 3.021284 4.095409 3.746855 1.886647 3.204185 4.208554 2.884641 0.000000 2.896390 4.080316 1.856938 3.299596 3.248027 3.628179 2.921016 3.917960 0.000000 3.949978 3.280419 3.597156 5.239433 4.413539 3.879750 5.210342 6.965083 4.990055 0.000000 3.349169 4.627671 3.566697 3.416603 2.495951 3.057691 1.447567 2.931803 2.973165 6.419797 0.000000 3.446453 4.790125 3.267884 3.577270 2.898135 3.395942 1.952870 3.270663 2.219894 6.277833 0.980163 0.000000 3.440187 3.441750 3.694430 4.713027 2.597787 1.593972 3.177204 5.799493 4.570906 3.324345 4.339112 4.562923 0.000000 4.165253 4.024570 4.591589 5.364353 3.196970 2.224722 3.771310 6.360817 5.485606 3.914387 4.908380 5.259543 0.961983 0.000000 3.515074 4.812258 3.890822 3.181045 2.891475 3.655810 1.951694 2.195039 3.363411 6.996006 0.980789 1.565585 5.083512 5.627197 0.000000 3.413100 3.111155 3.550082 4.772619 2.992410 2.095075 3.734733 6.120247 4.689539 2.383258 4.981076 5.103267 0.986214 1.565721 5.673521 0.000000 3.655959 4.923534 2.785391 3.909834 3.731303 4.118678 3.145265 4.104480 0.971849 5.833486 2.736892 1.803653 5.056709 5.927347 3.138516 5.317539 0.000000 4.362810 5.530091 3.319487 4.775821 4.401437 4.615132 3.861229 5.064731 1.550558 5.923870 3.459343 2.509772 5.297878 6.179435 3.978025 5.523516 0.961284 0.000000 3.787867 4.933345 4.423884 2.802021 3.673845 4.637404 3.111270 0.970530 4.262624 7.689701 2.732820 3.147769 6.211879 6.731146 1.805459 6.653442 4.230837 5.172389 0.000000 4.476448 5.620868 4.967611 3.359575 4.545293 5.518209 3.976067 1.548093 4.643656 8.371756 3.456380 3.695817 7.090963 7.649207 2.510438 7.493415 4.542186 5.466033 0.961380 0.000000 3.563265 2.763694 3.550649 4.873676 3.852746 3.263556 4.740567 6.561202 5.063893 0.962007 6.051146 6.053440 2.696408 3.184411 6.607119 1.736901 5.887558 6.092169 7.274514 8.019671 0.000000 2.813012 1.849702 2.981255 4.038057 3.361652 3.000660 4.308523 5.795446 4.686745 1.545190 5.657288 5.691672 2.934206 3.490921 6.094631 2.137241 5.561896 5.898633 6.568215 7.282809 0.972479 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2395,-.842,.2935;-1.4148,-1.592,.2183;-.3153,.0482,1.3908;.896,-1.6435,.3986;-.1143,-.0453,-.9812;-.9352,.4826,-1.2303;.7615,.5327,-1.0473;2.6484,-1.5129,-.2879;.9416,1.3682,1.7459;-3.9029,.2748,1.26;2.0165,1.2538,-1.0238;2.0462,1.6989,-.1511;-2.2989,1.2702,-1.4763;-2.7108,1.2274,-2.3447;2.7124,.5632,-.998;-2.9485,.903,-.8315;1.6592,2.0033,1.5841;1.3904,2.8321,1.9902;3.4005,-1.0837,-.7263;4.1824,-1.3162,-.2174;-3.7176,-.0727,.3823;-3.0435,-.763,.5038; 1.1488724 0.5521022 0.5059663 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= 292 RedAO= T EigKep= 2.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549731237146 -783.549731237 1 7.811830935738e+02 -3.213632719212e+03 9.718304611273e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.13D+01 1.11D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.01D+00 2.10D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.05D-02 2.26D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.13D-04 1.29D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.16D-07 3.95D-05. 47 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.83D-10 9.26D-07. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.27D-13 2.56D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 8.59D-17 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 384 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.256 -0.897 63.074 -0.788 -0.123 61.301 81.595 -0.876 75.352 -0.726 0.476 74.312 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3348.400S Fri Sep 30 02:04:15 2022 -24.65716 -24.65582 -24.65581 -19.17287 -19.15297 -19.15069 -19.14637 -19.14316 -19.13771 -6.87786 -1.21474 -1.17309 -1.16893 -1.07426 -1.04755 -1.03994 -1.03405 -1.03264 -1.02008 -0.60376 -0.59888 -0.57232 -0.56688 -0.56386 -0.55875 -0.54694 -0.53449 -0.51468 -0.50776 -0.45461 -0.44455 -0.43352 -0.42460 -0.41870 -0.41742 -0.40964 -0.40348 -0.39697 -0.38786 -0.38197 -0.37064 -0.35376 -0.34522 -0.34335 -0.33890 -0.33141 -0.01602 0.00266 0.01898 0.02566 0.05240 0.06360 0.08038 0.09380 0.09780 0.11331 0.11706 0.12846 0.13200 0.14258 0.15144 0.15432 0.15673 0.16233 0.16442 0.17452 0.18041 0.18934 0.19311 0.19770 0.20349 0.20991 0.22808 0.23359 0.23630 0.24698 0.25166 0.25658 0.26062 0.27270 0.28112 0.28693 0.29166 0.29654 0.30147 0.31001 0.31448 0.32138 0.33831 0.34183 0.35369 0.35761 0.37137 0.37937 0.38658 0.40554 0.42098 0.43296 0.46520 0.47332 0.48322 0.49077 0.49297 0.50624 0.51101 0.53251 0.53949 0.54730 0.55604 0.56450 0.58051 0.59684 0.62727 0.63333 0.63611 0.66628 0.68397 0.76668 0.90683 0.92750 0.93574 0.93910 0.96771 0.97550 0.97700 0.98550 0.99775 1.00318 1.01809 1.01897 1.03774 1.05844 1.06337 1.06945 1.07890 1.09366 1.10461 1.18084 1.21810 1.22063 1.23106 1.25336 1.26682 1.27605 1.28077 1.30219 1.32504 1.32737 1.33577 1.34451 1.35282 1.36819 1.37956 1.38905 1.39281 1.40283 1.41165 1.42717 1.44115 1.45441 1.46477 1.48120 1.49131 1.52313 1.54639 1.56022 1.56706 1.59292 1.60497 1.61846 1.62857 1.67540 1.71210 1.72111 1.73842 1.74667 1.76305 1.81850 1.87765 1.94171 1.96527 1.99075 2.00113 2.00344 2.03084 2.05731 2.07413 2.19444 2.20166 2.23033 2.25320 2.26879 2.27306 2.29246 2.30939 2.35976 2.40226 2.41386 2.45303 2.47640 2.50656 2.52336 2.64880 2.64926 2.66711 2.68256 2.71905 2.75261 2.83105 2.86811 3.07364 3.07511 3.10114 3.10292 3.10621 3.13303 3.16422 3.17767 3.19494 3.20296 3.23215 3.26088 3.27985 3.29362 3.29923 3.30359 3.32334 3.44657 3.60086 3.65958 3.69449 3.69692 3.70757 3.76911 3.78471 3.79848 3.80603 3.81258 3.83099 3.84047 3.86343 3.87347 3.88214 3.88921 3.89074 3.89945 3.91836 3.95220 3.97114 4.07790 4.23651 4.25508 4.38270 4.63869 4.66595 4.95381 4.95983 4.96882 4.97957 5.00473 5.06395 5.33058 5.35304 5.36097 5.36515 5.37873 5.51773 5.60429 5.61985 5.63572 5.63643 5.65183 5.79236 6.29972 6.32476 6.37198 6.40302 6.43432 6.44982 6.49558 6.63201 6.68903 14.53802 49.84623 49.85661 49.86796 49.87824 49.91595 49.95248 66.82034 66.83582 66.84161 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 B F F F O H H H H H O H O H H H O H O H O H 0.914039 -0.364850 -0.393353 -0.380629 -0.871924 0.525854 0.558487 0.296767 0.289415 0.270535 -0.710965 0.377009 -0.684628 0.285723 0.387892 0.407365 -0.591907 0.282014 -0.589283 0.278823 -0.583671 0.297287 -0.00000 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 0.914039 -0.364850 -0.393353 -0.380629 0.212417 0.053936 0.008460 -0.020478 -0.013694 -0.015849 -0.00000 -3.03815425e-01 9.30048875e-01 4.73410617e-01 7.42558629e+01 -8.97165091e-01 6.30736469e+01 -7.88479424e-01 -1.22723519e-01 6.13010032e+01 -5.7097 -1.0122 0.0006 0.0008 0.0009 1.8834 21.1496 29.9132 39.7256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1462 29.9115 39.7213 46.1790 75.8624 93.4018 106.9816 137.1602 168.3758 186.9824 195.9748 201.7255 223.1806 225.9848 237.9119 243.4271 271.9745 281.0402 308.1650 346.9879 352.4412 363.5162 376.2325 402.5214 481.2960 497.0856 511.2780 521.4276 530.9882 578.4453 610.1617 618.7723 740.3846 790.5477 889.4976 916.8088 942.0289 983.0901 1052.9336 1079.9536 1297.1689 1376.1076 1627.5828 1631.2286 1633.4298 1653.4353 1687.8371 1742.6513 2292.3021 3011.3918 3412.1212 3516.8688 3540.6972 3686.1954 3693.9219 3720.3001 3878.6683 3885.6914 3895.1017 3896.5603 5.8884 5.0281 6.1546 5.5065 6.5373 8.8456 7.6879 5.4679 6.3420 5.9119 1.2640 1.1091 1.4523 2.2424 5.8168 5.2378 5.8588 6.2715 1.1848 1.3275 1.1420 1.3139 2.5545 5.0365 1.8008 5.0449 3.2470 1.5225 1.9765 1.1209 1.0715 1.0984 11.6422 1.0426 1.0855 1.1490 5.2448 1.2260 5.7648 3.8101 1.1333 1.1680 1.0804 1.0826 1.0791 1.0748 1.0725 1.0582 1.1116 1.0719 1.0636 1.0467 1.0845 1.0561 1.0560 1.0542 1.0672 1.0718 1.0726 1.0739 0.0016 0.0027 0.0057 0.0069 0.0222 0.0455 0.0518 0.0606 0.1059 0.1218 0.0286 0.0266 0.0426 0.0675 0.1940 0.1829 0.2553 0.2919 0.0663 0.0942 0.0836 0.1023 0.2130 0.4808 0.2458 0.7344 0.5001 0.2439 0.3283 0.2210 0.2350 0.2478 3.7601 0.3839 0.5060 0.5690 2.7422 0.6981 3.7656 2.6182 1.1236 1.3032 1.6863 1.6973 1.6964 1.7312 1.8002 1.8934 3.4414 5.7270 7.2960 7.6276 8.0102 8.4551 8.4895 8.5963 9.4596 9.5343 9.5880 9.6066 1.5225 3.1441 4.0862 4.4520 1.7748 0.7724 2.9103 0.6136 11.5718 3.8381 135.4755 100.3482 137.0918 38.3239 4.3570 27.6477 14.4178 37.2988 111.0825 99.1984 47.5955 1.5404 39.7435 134.5932 33.0167 17.5254 19.5601 78.1660 121.5354 192.0986 148.5999 230.0126 0.2713 15.6058 194.5505 236.9058 332.1517 70.5578 366.5882 306.8402 247.3915 88.2961 61.5444 99.4891 64.3632 16.2568 55.1118 55.4554 2777.3558 1537.4909 744.9422 350.2803 753.6658 411.0879 285.8320 290.6618 91.3247 96.2153 101.5041 129.1767 -0.01 -0.08 -0.09 -0.02 -0.05 -0.10 0.00 -0.09 -0.07 -0.02 -0.10 -0.11 0.00 -0.05 -0.07 0.01 -0.01 -0.02 0.01 -0.06 -0.06 0.07 0.00 0.15 -0.15 0.06 -0.11 0.29 0.14 0.26 0.00 -0.05 -0.04 -0.07 0.02 -0.07 0.04 0.09 0.11 -0.05 0.14 0.15 0.02 -0.02 0.07 0.07 0.11 0.16 -0.21 0.12 -0.11 -0.32 0.13 -0.20 0.10 0.04 0.24 0.04 0.13 0.37 0.12 0.14 0.22 0.06 0.07 0.11 -0.02 0.00 -0.03 0.02 -0.04 -0.08 -0.12 0.03 -0.05 0.01 0.06 0.06 0.02 -0.02 -0.04 0.00 -0.09 -0.12 -0.00 0.03 0.01 -0.02 0.04 -0.04 -0.04 -0.08 0.08 0.44 0.35 0.20 -0.02 0.06 0.07 -0.03 0.00 0.10 -0.03 -0.19 -0.21 -0.09 -0.39 -0.17 -0.02 0.07 0.02 0.03 -0.06 -0.08 0.00 -0.12 0.13 0.06 -0.14 0.20 -0.04 0.04 -0.07 -0.01 -0.01 -0.13 0.16 0.18 0.21 0.10 0.11 0.15 0.01 -0.03 -0.02 -0.08 0.10 0.08 0.23 -0.06 0.03 -0.07 -0.16 -0.17 -0.04 0.00 -0.00 -0.07 -0.05 -0.03 -0.07 0.04 -0.01 0.00 0.09 0.08 0.21 -0.07 0.05 -0.17 0.12 -0.04 -0.08 0.07 -0.02 -0.06 0.09 -0.03 -0.09 -0.13 -0.15 -0.07 -0.28 -0.15 -0.07 0.08 0.00 -0.09 -0.05 -0.11 0.19 -0.05 0.05 0.24 -0.10 0.19 0.03 0.16 0.19 -0.05 0.34 0.39 -0.09 0.08 -0.00 -0.07 0.11 0.08 0.04 -0.06 0.04 -0.02 0.03 0.05 0.15 -0.11 0.09 -0.02 -0.15 -0.03 0.06 -0.02 0.07 0.05 -0.05 0.03 0.04 0.02 0.10 -0.10 -0.08 -0.19 -0.09 0.13 0.05 -0.03 0.13 -0.06 0.01 0.06 0.12 -0.01 0.08 0.11 0.08 -0.05 -0.10 0.12 -0.13 -0.11 0.01 0.07 0.10 0.05 0.01 -0.09 -0.19 0.24 0.04 -0.39 0.25 -0.12 -0.13 -0.04 -0.20 -0.06 -0.29 -0.42 0.03 0.10 -0.04 0.01 0.10 0.01 -0.02 -0.10 0.09 0.01 -0.15 0.13 -0.04 -0.07 0.06 0.02 -0.05 0.11 -0.05 -0.14 0.06 -0.02 -0.10 0.05 -0.08 -0.10 0.01 0.00 0.17 0.01 0.00 -0.13 -0.03 0.14 0.13 -0.14 -0.20 0.07 -0.14 -0.19 0.07 -0.13 0.18 0.18 -0.03 0.23 0.30 -0.06 -0.13 0.14 -0.16 0.11 0.18 -0.09 -0.00 -0.14 -0.07 0.09 -0.18 0.09 -0.05 0.21 -0.04 -0.02 0.32 -0.04 0.13 0.14 -0.15 0.06 0.07 -0.15 -0.01 0.05 0.10 0.03 -0.01 -0.04 -0.06 -0.21 0.30 0.05 0.10 -0.09 -0.07 0.28 0.25 -0.07 0.23 0.16 0.02 0.14 0.08 0.12 -0.03 -0.01 -0.09 -0.13 -0.09 0.11 0.08 -0.02 0.11 -0.07 -0.13 0.14 -0.06 -0.13 -0.14 0.02 -0.18 -0.04 -0.31 -0.21 0.06 -0.12 -0.12 -0.12 0.02 -0.15 -0.13 -0.11 -0.18 -0.06 -0.14 -0.10 0.14 -0.06 0.01 0.09 0.07 0.15 0.06 0.05 -0.02 0.05 0.05 -0.03 -0.02 -0.00 -0.01 0.03 -0.11 0.21 0.06 0.06 -0.06 0.07 0.11 -0.15 -0.21 -0.06 -0.07 -0.19 -0.00 -0.03 -0.19 -0.10 -0.03 0.26 -0.12 -0.10 -0.02 0.06 0.14 0.06 0.05 -0.06 -0.12 -0.21 0.18 -0.12 -0.21 0.18 -0.13 0.14 -0.12 -0.12 0.13 -0.12 -0.08 -0.17 0.13 -0.11 0.12 -0.12 -0.02 0.07 0.16 -0.19 0.15 -0.11 0.25 -0.08 -0.08 0.22 0.08 0.04 0.08 0.06 -0.06 0.07 0.05 -0.05 0.00 -0.03 0.02 -0.05 0.07 0.02 -0.02 0.02 -0.01 -0.01 -0.03 0.07 0.07 -0.08 -0.01 0.07 -0.07 -0.00 0.06 -0.08 -0.01 0.34 0.02 -0.15 -0.13 -0.13 -0.07 -0.34 0.19 -0.01 0.05 -0.01 -0.01 0.01 -0.06 0.02 0.06 -0.09 0.07 0.06 -0.03 0.07 0.12 0.06 -0.06 0.00 -0.01 0.06 -0.13 -0.12 -0.01 -0.17 -0.12 -0.04 0.31 0.09 -0.15 0.31 0.19 -0.11 -0.27 0.14 0.02 -0.29 0.14 0.12 -0.09 -0.08 0.04 -0.07 -0.11 -0.15 -0.18 -0.12 0.05 -0.08 -0.06 0.07 -0.03 -0.02 0.06 -0.01 -0.01 0.04 -0.04 -0.04 0.09 0.17 0.00 -0.09 0.35 0.28 0.13 0.22 0.08 0.03 0.01 -0.01 0.02 0.11 0.04 -0.01 -0.02 0.00 -0.00 0.00 0.02 -0.01 0.03 0.02 -0.03 -0.03 -0.00 -0.02 0.32 0.29 0.03 0.15 0.39 -0.28 0.15 0.06 -0.07 0.15 0.12 -0.04 -0.05 0.02 -0.00 -0.10 -0.05 -0.12 -0.08 0.05 0.02 -0.17 0.17 0.04 -0.02 0.08 0.01 -0.21 -0.09 0.02 -0.01 0.02 0.02 -0.00 0.04 -0.02 -0.00 -0.00 0.02 0.10 -0.05 -0.28 -0.10 0.02 -0.02 0.08 -0.31 -0.02 0.00 0.00 0.01 0.01 -0.02 0.02 0.07 -0.03 0.01 0.04 -0.14 0.03 0.01 0.01 -0.03 0.14 -0.08 0.06 -0.05 -0.03 -0.01 0.05 -0.02 0.04 0.16 0.02 -0.11 -0.01 0.40 0.33 0.31 -0.19 -0.02 0.39 -0.10 0.02 0.01 -0.00 0.00 0.02 -0.02 -0.01 -0.00 -0.01 -0.00 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.01 -0.16 -0.04 -0.27 -0.07 0.10 0.02 -0.01 0.05 -0.01 -0.00 0.02 -0.02 0.01 0.05 -0.04 0.02 -0.02 0.02 0.03 0.01 0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.02 0.04 0.02 0.21 -0.02 0.31 -0.01 -0.08 -0.05 -0.30 0.45 0.65 -0.03 0.03 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.00 0.08 -0.01 0.09 -0.12 0.15 0.01 0.10 0.04 0.00 0.01 0.01 -0.00 -0.00 0.11 -0.06 -0.01 0.01 -0.00 -0.01 0.04 -0.01 0.03 0.04 0.06 -0.02 -0.01 -0.02 -0.03 0.04 -0.03 0.53 -0.13 0.68 0.04 -0.01 0.01 0.14 -0.25 -0.26 -0.00 -0.01 -0.00 -0.00 -0.02 -0.04 0.01 0.01 0.00 0.00 0.03 -0.01 0.03 0.01 0.01 -0.01 -0.02 0.02 0.04 0.00 0.01 0.04 -0.03 -0.03 0.06 0.02 0.03 -0.02 0.00 -0.06 -0.03 0.01 -0.04 0.72 0.28 0.04 -0.01 -0.05 0.09 -0.02 -0.05 0.09 -0.04 0.01 -0.01 -0.01 0.40 -0.04 -0.02 -0.06 0.08 -0.10 -0.11 -0.14 -0.00 -0.03 -0.07 0.06 -0.01 -0.08 -0.02 0.04 -0.02 -0.05 0.16 0.08 -0.04 -0.04 0.00 -0.09 -0.13 -0.25 -0.02 0.01 0.01 -0.02 0.00 0.04 -0.00 0.01 0.01 -0.02 0.02 -0.04 -0.05 0.01 -0.00 -0.06 0.01 -0.01 -0.09 -0.01 -0.06 0.04 -0.03 0.07 0.07 -0.10 0.05 0.61 0.34 -0.05 0.02 0.10 -0.15 0.04 0.06 -0.13 0.02 -0.09 0.07 0.07 0.27 0.03 0.02 0.11 -0.16 -0.05 -0.20 -0.05 -0.02 0.01 0.13 -0.31 0.01 -0.06 0.04 -0.08 0.03 0.07 -0.21 -0.07 0.01 0.01 -0.05 -0.07 -0.10 -0.19 0.04 -0.06 0.06 0.03 0.00 -0.02 0.06 0.01 -0.03 -0.02 -0.12 0.17 0.08 -0.06 -0.02 0.11 -0.10 -0.07 0.02 -0.00 -0.05 0.05 -0.09 -0.02 0.02 -0.09 0.04 -0.04 -0.25 0.18 0.05 0.14 -0.14 0.05 0.10 -0.12 -0.19 0.26 -0.21 -0.28 0.37 -0.18 0.04 0.14 -0.15 -0.16 0.25 -0.21 -0.04 -0.01 0.11 -0.24 -0.02 0.01 0.07 -0.10 -0.01 0.01 0.05 0.15 -0.05 -0.09 0.12 0.02 -0.04 -0.01 0.00 -0.02 -0.01 0.01 -0.03 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.04 -0.03 0.00 -0.08 0.10 0.08 -0.00 -0.13 -0.10 0.07 -0.06 -0.12 -0.07 -0.01 -0.02 -0.17 0.31 0.19 -0.21 0.14 0.29 -0.00 -0.02 0.02 -0.01 0.01 0.02 -0.08 0.42 0.04 -0.01 -0.00 0.02 0.05 -0.06 -0.22 0.05 -0.01 -0.33 0.13 -0.22 0.04 -0.00 -0.42 0.14 0.01 0.02 -0.02 0.00 0.02 0.01 -0.07 0.01 -0.00 -0.04 -0.05 0.12 -0.08 0.01 0.00 -0.03 0.06 -0.16 -0.02 0.02 0.01 0.04 0.10 -0.03 0.00 -0.04 0.04 -0.09 0.05 -0.10 0.03 -0.02 -0.02 0.19 -0.07 0.26 0.04 0.04 0.01 0.03 0.03 0.02 0.31 0.08 -0.18 0.45 -0.04 -0.25 0.07 0.07 0.00 0.23 0.11 -0.26 0.02 -0.00 -0.02 -0.04 0.01 -0.08 -0.01 0.01 0.01 -0.08 -0.15 0.05 -0.17 -0.18 0.22 -0.19 -0.21 0.10 -0.05 -0.07 0.02 0.01 -0.17 0.22 -0.10 0.05 -0.10 -0.07 -0.08 -0.08 0.02 0.02 -0.00 0.05 0.08 0.01 0.02 -0.04 0.06 -0.21 0.14 -0.27 -0.05 0.01 -0.18 -0.13 0.15 -0.14 0.36 0.12 0.08 0.31 0.07 0.10 -0.15 0.00 0.04 -0.17 0.09 0.04 0.32 0.09 0.09 -0.11 -0.09 0.03 0.01 -0.04 -0.08 -0.02 -0.01 -0.16 -0.05 0.11 -0.02 -0.23 -0.06 0.18 0.05 0.05 -0.06 0.01 0.05 0.13 -0.01 0.00 0.00 -0.02 0.03 -0.01 -0.02 -0.04 0.03 0.02 0.03 -0.01 0.01 -0.02 -0.02 0.01 -0.08 -0.11 -0.00 -0.01 -0.01 -0.03 0.02 -0.03 0.01 0.01 0.01 -0.34 0.13 -0.12 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.01 -0.04 -0.02 -0.05 0.77 -0.03 0.01 0.00 0.01 -0.09 -0.16 -0.18 0.01 0.01 -0.00 0.02 0.00 0.02 -0.00 0.01 0.00 -0.02 -0.05 0.00 0.03 -0.02 0.02 0.12 0.13 0.35 0.02 -0.01 -0.01 0.04 -0.03 -0.01 -0.00 0.04 -0.04 -0.02 -0.06 0.00 -0.00 0.06 0.04 -0.01 0.08 0.10 -0.00 0.06 0.03 0.18 -0.05 0.30 -0.16 0.16 0.01 -0.07 0.46 -0.20 -0.03 0.01 -0.01 0.02 -0.08 0.04 0.00 0.03 0.01 0.23 -0.11 -0.09 -0.10 -0.07 -0.08 -0.03 -0.19 -0.14 -0.01 -0.01 0.01 0.14 0.11 -0.13 -0.01 -0.03 -0.01 0.16 0.33 -0.11 -0.01 -0.03 0.01 0.06 0.10 0.39 0.01 0.00 0.01 -0.00 0.01 0.02 -0.01 -0.01 0.02 0.00 -0.00 -0.03 0.01 -0.01 -0.01 0.01 -0.05 -0.06 -0.00 0.00 -0.02 0.08 0.04 0.23 -0.34 0.36 0.12 0.01 -0.32 0.14 0.01 0.03 -0.01 0.02 -0.18 0.10 0.01 -0.03 -0.01 -0.14 0.17 0.05 -0.03 -0.02 -0.13 0.00 0.12 0.06 -0.01 -0.03 0.02 0.37 0.26 -0.31 -0.02 -0.02 -0.00 0.09 0.19 -0.06 -0.00 0.03 0.00 -0.03 -0.04 -0.25 -0.01 0.00 -0.01 0.01 -0.05 -0.00 0.02 0.03 -0.03 -0.03 -0.01 0.01 -0.03 0.05 0.03 -0.05 -0.00 -0.02 -0.05 0.07 0.05 0.21 -0.10 0.32 0.20 -0.23 -0.17 -0.08 -0.31 0.13 0.01 0.01 0.03 0.08 0.12 -0.04 0.03 -0.05 -0.01 -0.07 0.30 0.02 -0.09 -0.10 0.09 -0.02 0.09 0.01 0.01 0.02 -0.03 -0.25 -0.19 0.22 -0.02 -0.03 -0.01 0.19 0.42 -0.13 -0.00 0.03 0.01 -0.03 -0.04 -0.18 -0.02 -0.02 -0.00 -0.09 0.08 0.04 -0.02 -0.11 0.05 0.06 0.09 -0.00 0.00 -0.12 -0.11 0.02 -0.05 -0.06 -0.05 -0.08 -0.05 0.21 -0.03 0.44 0.12 -0.11 -0.05 0.14 0.24 -0.09 0.08 0.07 0.04 0.07 0.08 0.03 -0.03 0.06 0.01 0.00 -0.36 0.01 -0.02 -0.03 0.08 0.06 -0.04 0.05 0.01 0.01 -0.04 -0.09 -0.08 0.09 -0.05 -0.04 -0.02 0.18 0.55 -0.09 0.01 -0.04 -0.01 0.01 -0.01 0.10 0.07 0.02 -0.00 0.04 0.08 0.13 -0.24 0.02 0.01 0.04 -0.08 -0.17 0.30 -0.00 0.06 0.34 -0.06 -0.04 0.37 0.08 0.10 0.13 -0.26 0.01 0.21 -0.18 0.01 0.05 -0.01 -0.01 -0.15 -0.04 -0.04 -0.14 0.14 -0.13 -0.06 0.02 0.00 -0.28 -0.03 0.10 -0.14 -0.05 0.08 0.06 0.04 0.13 0.03 0.04 0.02 -0.20 -0.11 0.17 -0.00 -0.04 0.01 0.10 0.13 -0.06 -0.00 0.01 -0.02 0.08 0.08 -0.06 0.06 -0.05 0.01 -0.03 0.09 0.00 -0.07 -0.01 -0.07 0.11 -0.05 -0.00 -0.07 -0.02 0.05 -0.12 0.03 0.27 -0.10 -0.02 0.01 -0.01 -0.04 -0.05 -0.01 0.00 -0.06 0.02 -0.25 0.12 0.02 0.01 0.01 0.04 0.03 -0.01 -0.02 -0.01 0.03 0.55 0.02 -0.25 0.00 -0.01 0.03 -0.38 0.05 -0.31 0.01 0.00 -0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.01 -0.02 -0.02 0.01 0.00 0.01 0.02 0.24 0.20 -0.22 0.09 0.12 0.09 0.24 0.05 -0.06 -0.09 0.08 0.21 -0.10 -0.12 -0.06 -0.14 -0.11 -0.17 -0.19 -0.10 -0.05 -0.25 -0.08 -0.27 0.14 -0.47 -0.22 0.09 -0.06 0.17 -0.01 0.01 0.01 0.06 0.02 0.01 -0.18 0.08 -0.01 0.01 0.00 0.01 0.13 -0.06 -0.05 -0.06 -0.09 0.34 -0.06 0.04 -0.05 -0.00 -0.01 -0.02 -0.01 -0.01 -0.04 -0.02 0.02 0.01 0.07 0.10 -0.09 -0.02 0.01 0.00 0.05 0.07 -0.01 0.04 0.01 -0.13 0.02 0.03 0.13 -0.03 -0.16 -0.07 -0.00 -0.02 0.14 -0.03 0.18 -0.13 -0.09 0.13 -0.11 -0.02 0.20 -0.12 0.13 -0.60 -0.37 -0.03 0.07 0.11 0.03 0.00 0.01 -0.00 0.00 -0.02 -0.14 0.04 -0.03 0.04 -0.02 -0.01 -0.11 0.04 0.06 -0.17 -0.17 0.26 0.10 0.03 0.08 0.01 -0.00 0.01 0.10 0.08 -0.09 -0.00 0.03 0.02 0.06 -0.02 -0.09 -0.02 -0.01 0.00 0.04 0.04 -0.02 0.02 0.04 -0.04 0.07 0.03 0.04 -0.04 -0.05 0.01 -0.03 -0.05 0.03 -0.01 0.05 -0.08 -0.03 0.07 -0.02 -0.00 0.03 -0.07 -0.17 0.71 0.37 0.13 -0.10 0.07 0.01 -0.04 0.02 -0.02 -0.03 0.02 0.11 -0.16 0.09 0.00 -0.01 0.00 0.06 0.01 -0.02 0.13 0.13 -0.34 -0.04 0.01 -0.03 -0.00 0.02 -0.01 -0.06 -0.06 0.12 0.02 -0.02 -0.03 -0.08 -0.06 0.11 -0.01 0.00 0.00 0.04 0.04 -0.04 -0.06 0.05 -0.03 -0.01 -0.08 0.02 0.05 -0.02 0.04 -0.10 0.08 0.00 0.12 -0.00 -0.07 0.17 0.13 0.10 0.20 -0.02 -0.00 0.05 -0.11 -0.03 0.05 -0.02 0.19 -0.05 -0.21 0.09 -0.02 -0.00 -0.02 -0.13 -0.00 -0.01 -0.04 -0.01 0.05 0.58 -0.06 -0.25 -0.00 0.01 0.06 -0.36 -0.08 -0.33 -0.01 -0.00 0.00 0.04 0.03 -0.02 0.00 -0.00 -0.00 0.03 0.04 -0.02 0.00 0.03 0.01 0.14 0.13 -0.15 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.00 0.02 -0.03 0.02 -0.01 -0.00 -0.01 0.00 0.03 -0.00 0.01 0.02 0.01 -0.04 -0.03 0.02 -0.02 0.02 0.36 -0.21 0.84 0.01 0.02 -0.01 0.03 0.01 -0.01 -0.19 -0.18 0.10 0.01 -0.00 -0.01 -0.08 0.03 0.03 0.03 0.02 0.01 0.03 0.03 0.04 -0.03 0.00 -0.04 0.11 0.03 0.00 -0.01 -0.00 -0.00 0.01 0.06 -0.00 -0.00 -0.00 -0.00 0.05 0.05 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.02 0.00 -0.01 0.02 0.01 0.02 0.06 0.03 0.05 -0.09 -0.09 -0.04 0.28 0.19 -0.05 0.05 0.05 -0.07 -0.05 0.01 0.01 -0.01 -0.01 -0.40 0.34 -0.18 -0.01 0.00 -0.00 0.06 0.03 -0.03 0.10 0.09 0.54 0.02 -0.14 -0.06 0.01 -0.02 0.01 0.03 0.06 -0.13 0.01 -0.02 -0.03 -0.02 0.02 0.04 0.02 0.02 0.00 -0.29 -0.28 0.04 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 -0.01 0.00 0.02 -0.01 -0.04 -0.05 0.02 -0.03 -0.03 -0.03 0.18 0.11 -0.06 0.05 -0.05 0.13 0.10 -0.02 0.01 -0.01 -0.01 -0.17 0.21 -0.11 0.02 -0.01 -0.00 -0.16 -0.02 0.08 0.06 0.05 0.28 -0.01 0.26 0.12 0.01 -0.01 0.01 -0.00 0.03 -0.08 0.01 -0.01 -0.02 -0.02 -0.00 0.03 -0.05 -0.03 -0.00 0.57 0.54 -0.09 0.00 0.09 -0.06 0.33 0.19 0.03 0.01 -0.26 -0.29 -0.32 0.20 -0.01 -0.04 -0.24 0.34 -0.02 -0.30 0.20 -0.09 -0.25 0.26 0.04 -0.09 -0.03 0.01 0.02 0.08 -0.02 0.03 -0.02 0.02 0.01 0.00 0.08 0.08 -0.04 -0.01 0.01 -0.01 -0.04 0.00 0.01 0.07 0.07 -0.01 -0.01 0.04 0.01 -0.00 -0.00 -0.00 0.05 0.04 -0.04 0.00 0.00 -0.00 0.03 0.05 -0.02 0.01 0.01 -0.00 -0.17 -0.15 0.05 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.11 -0.24 -0.08 -0.18 0.34 0.23 -0.06 0.19 0.04 0.04 -0.01 0.23 -0.00 0.01 -0.01 -0.01 0.01 0.00 0.40 0.31 -0.18 0.00 0.01 0.01 0.06 -0.03 -0.02 -0.36 -0.37 0.14 -0.05 0.06 -0.02 -0.02 -0.02 -0.01 0.05 0.05 -0.11 0.02 0.00 -0.01 -0.03 -0.12 0.02 0.00 -0.00 -0.00 -0.03 -0.03 0.02 -0.00 -0.01 0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.03 -0.00 -0.03 0.13 0.29 0.08 0.05 -0.14 0.21 0.04 -0.13 -0.03 0.01 0.01 0.18 -0.00 -0.08 0.04 -0.03 -0.03 0.03 0.38 0.44 -0.25 0.00 0.00 -0.01 -0.08 0.02 0.03 0.26 0.27 -0.17 0.17 -0.32 -0.01 -0.01 -0.02 -0.00 0.07 0.06 -0.11 -0.01 -0.00 0.01 0.03 0.08 -0.02 -0.01 0.01 0.00 0.09 0.09 -0.07 -0.01 0.00 -0.09 -0.00 0.00 0.00 -0.00 0.01 0.03 0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.03 0.05 0.21 0.05 -0.04 0.08 0.03 -0.09 -0.02 -0.00 0.00 0.07 0.00 0.18 -0.09 -0.01 -0.02 0.01 0.11 0.17 -0.10 0.00 -0.04 -0.00 0.03 0.07 -0.02 0.19 0.19 -0.09 -0.30 0.73 0.11 -0.00 -0.00 0.00 0.04 0.03 -0.05 -0.01 -0.00 0.00 0.02 0.05 -0.01 0.02 -0.02 -0.01 -0.18 -0.19 0.15 -0.05 -0.20 0.52 0.05 0.05 -0.03 0.01 -0.05 -0.12 -0.05 0.05 -0.04 0.04 0.11 -0.14 0.18 0.35 0.19 -0.08 -0.01 -0.12 -0.00 0.03 0.02 0.02 0.00 -0.00 0.01 0.16 -0.08 -0.04 -0.02 0.01 -0.03 -0.02 -0.02 0.02 -0.05 0.00 -0.01 0.06 0.02 -0.08 -0.04 0.02 -0.18 0.54 0.10 -0.00 -0.01 -0.01 -0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.02 -0.02 -0.01 -0.09 -0.09 0.09 -0.05 -0.06 -0.07 0.03 0.02 0.00 0.00 0.02 0.03 0.00 0.00 0.01 -0.01 -0.04 -0.01 0.21 0.56 0.48 0.09 -0.13 0.13 -0.04 0.12 0.02 0.00 -0.01 -0.02 0.01 -0.00 0.00 0.01 0.04 -0.01 0.03 -0.12 0.07 0.00 -0.02 -0.02 -0.13 0.09 0.04 -0.35 -0.34 0.14 0.08 -0.01 0.06 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.03 -0.09 0.03 -0.00 -0.00 -0.00 0.03 0.03 -0.00 -0.14 0.57 0.17 -0.05 -0.07 -0.02 0.02 -0.10 -0.10 0.12 -0.12 0.01 -0.02 -0.07 0.01 0.24 0.41 0.08 0.19 -0.33 -0.07 -0.02 0.01 0.00 -0.03 0.03 -0.11 -0.01 0.11 -0.05 -0.00 0.03 0.00 0.13 -0.02 0.02 -0.00 -0.02 -0.00 -0.03 0.03 0.01 -0.21 -0.20 0.05 -0.08 0.22 0.05 -0.00 -0.01 -0.00 -0.05 -0.02 0.01 0.01 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.00 0.02 0.45 0.09 0.04 -0.13 -0.08 -0.01 -0.02 -0.02 -0.01 -0.10 0.05 -0.01 0.01 -0.03 -0.01 -0.14 0.14 0.73 -0.11 0.10 -0.28 -0.01 0.07 0.03 0.00 0.00 -0.01 -0.03 0.04 -0.02 -0.00 -0.00 0.01 0.05 0.04 -0.02 0.00 -0.00 -0.03 -0.15 0.09 0.04 -0.04 -0.04 -0.01 0.09 -0.06 0.04 0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.03 -0.03 0.03 -0.00 0.00 0.00 -0.04 -0.06 0.01 -0.07 0.04 0.02 0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.02 -0.04 -0.21 -0.11 0.50 -0.22 0.50 0.43 -0.00 -0.02 -0.01 -0.02 0.02 -0.05 0.01 -0.01 0.01 0.02 -0.02 -0.02 -0.26 -0.11 0.04 0.01 0.00 -0.01 -0.10 0.02 0.04 0.21 0.18 0.02 0.07 -0.11 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.03 0.05 -0.02 -0.00 0.00 -0.00 0.03 0.03 -0.01 0.10 0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.02 0.21 0.20 -0.44 0.03 -0.03 0.78 0.01 0.02 0.02 -0.02 0.02 -0.02 -0.02 0.03 -0.02 0.01 0.00 -0.03 -0.16 -0.16 0.07 -0.01 -0.01 0.01 0.08 -0.01 -0.03 0.03 0.02 0.09 -0.04 0.09 0.03 0.01 0.00 -0.00 -0.04 -0.02 0.03 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.02 -0.03 -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 0.01 -0.00 -0.04 -0.06 0.04 0.03 -0.04 0.03 0.44 -0.28 0.46 0.07 -0.10 -0.07 -0.07 0.07 -0.04 -0.01 0.00 -0.01 0.10 -0.08 0.03 0.01 0.00 0.00 -0.09 -0.04 0.05 0.03 0.06 0.10 -0.08 -0.02 -0.10 -0.01 0.00 0.01 0.10 0.05 -0.04 -0.01 0.04 -0.05 -0.35 -0.34 0.37 0.00 -0.00 0.01 0.00 -0.02 -0.13 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 0.01 -0.00 -0.03 0.02 -0.00 0.09 -0.06 0.09 0.08 -0.11 -0.09 0.36 -0.37 0.22 -0.00 -0.00 -0.00 0.02 -0.02 0.01 -0.03 -0.01 -0.01 0.22 0.09 -0.11 0.01 0.02 0.03 0.21 0.05 0.24 -0.01 0.00 0.01 0.12 0.06 -0.05 -0.00 0.01 -0.01 -0.07 -0.07 0.07 -0.02 0.02 -0.05 -0.01 0.11 0.64 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.02 -0.01 0.02 0.02 -0.11 0.08 -0.11 0.35 -0.50 -0.37 -0.08 0.08 -0.05 -0.00 0.00 -0.01 0.02 -0.04 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.02 0.06 -0.01 -0.01 -0.01 -0.05 0.02 0.04 0.52 0.27 -0.20 0.00 -0.01 0.01 0.09 0.09 -0.09 0.00 -0.00 0.01 0.01 -0.02 -0.14 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.04 0.06 -0.03 -0.11 0.13 -0.09 0.06 -0.04 0.06 -0.01 0.02 0.01 -0.18 0.20 -0.11 0.01 -0.01 0.01 -0.06 0.04 -0.02 -0.05 -0.01 -0.02 0.44 0.18 -0.23 0.00 -0.00 -0.07 0.44 0.06 0.51 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.04 -0.04 0.05 0.00 -0.01 0.03 0.03 -0.03 -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 0.01 0.01 -0.01 -0.12 -0.13 0.08 0.08 -0.14 0.02 -0.07 0.05 -0.06 -0.03 0.05 0.05 -0.02 0.02 -0.01 -0.04 0.01 -0.04 0.53 -0.36 0.16 -0.01 -0.00 -0.00 0.07 0.04 -0.04 0.17 0.20 0.59 0.09 -0.01 0.09 0.00 0.00 -0.01 -0.07 -0.04 0.04 -0.00 -0.01 0.00 0.06 0.08 -0.06 0.00 -0.00 0.00 0.01 -0.00 -0.04 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.03 -0.37 -0.38 0.22 0.48 -0.46 0.30 -0.02 0.02 -0.02 0.01 -0.02 -0.01 -0.02 0.02 -0.01 0.01 0.01 0.01 -0.13 0.10 -0.03 -0.01 0.00 -0.01 0.07 0.04 -0.04 -0.13 -0.14 -0.16 0.12 -0.03 0.10 -0.00 0.00 0.00 0.02 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.04 0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.04 0.00 0.10 0.00 -0.02 0.79 0.58 -0.13 -0.00 -0.01 0.02 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.05 0.03 0.05 0.00 -0.00 0.00 0.01 0.00 0.00 0.07 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -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 -0.05 0.04 -0.02 0.79 -0.52 0.26 -0.08 -0.06 0.02 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.03 -0.00 0.02 -0.00 -0.01 -0.00 0.11 0.04 -0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.12 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.03 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.04 0.02 -0.04 -0.03 0.00 -0.09 -0.01 0.01 0.00 -0.65 -0.35 0.65 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.06 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.07 -0.04 0.00 -0.04 -0.03 0.03 -0.03 -0.03 0.01 0.00 -0.00 0.00 -0.04 0.02 -0.03 0.01 0.29 0.50 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.58 -0.56 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.06 0.04 -0.04 -0.09 -0.08 0.03 0.00 0.00 0.00 0.02 -0.05 -0.04 0.04 0.38 0.71 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.41 0.39 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.04 -0.02 0.02 -0.20 -0.19 0.05 0.06 -0.09 -0.19 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.00 0.00 -0.00 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.06 -0.03 0.06 0.01 0.01 -0.00 -0.01 0.06 0.03 0.00 0.00 -0.00 0.01 -0.00 0.00 0.04 -0.04 0.02 -0.63 0.67 -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 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.09 -0.05 0.05 0.66 0.61 -0.15 0.02 -0.03 -0.06 0.00 -0.01 -0.01 0.00 0.06 0.12 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.00 -0.01 -0.01 0.01 -0.04 -0.03 0.01 0.04 -0.21 -0.09 0.00 0.00 -0.00 0.02 -0.00 0.01 0.01 -0.01 0.01 -0.19 0.20 -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 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.74 0.42 -0.41 0.08 0.07 -0.02 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.07 -0.07 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.03 -0.01 -0.03 -0.03 0.03 -0.24 0.05 -0.13 0.00 -0.00 0.00 -0.05 0.06 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.06 0.41 0.03 0.90 -0.00 0.00 0.00 -0.07 -0.03 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.20 0.36 0.88 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.05 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.04 -0.02 0.00 -0.00 0.00 -0.03 0.01 -0.02 0.02 -0.03 -0.05 -0.14 0.15 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.03 0.04 0.17 0.12 -0.05 -0.01 0.01 0.03 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.02 -0.24 0.81 0.39 0.02 -0.00 0.01 -0.23 0.07 -0.14 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.18 0.12 -0.13 0.06 0.04 -0.02 -0.01 0.02 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.07 0.24 0.12 -0.06 0.01 -0.02 0.76 -0.21 0.47 0.00 -0.00 -0.00 -0.01 0.01 -0.00 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 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 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 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 176.06790 1570.88052 3268.85359 3566.92004 0.99993 -0.01053 0.00463 0.01029 0.99878 0.04822 -0.00513 -0.04816 0.99883 asymmetric 1 0.05514 0.02650 0.02428 1.14887 0.55210 0.50597 429224.7 30.42 43.04 57.15 66.44 109.15 134.38 153.92 197.34 242.26 269.03 281.96 290.24 321.11 325.14 342.30 350.24 391.31 404.35 443.38 499.24 507.08 523.02 541.31 579.14 692.48 715.20 735.61 750.22 763.97 832.25 877.89 890.28 1065.25 1137.42 1279.79 1319.08 1355.37 1414.45 1514.94 1553.81 1866.34 1979.91 2341.73 2346.97 2350.14 2378.92 2428.42 2507.29 3298.11 4332.72 4909.28 5059.99 5094.27 5303.61 5314.73 5352.68 5580.54 5590.64 5604.18 5606.28 0.163483 0.182122 0.183066 0.116003 -783.386248 -783.367609 -783.366665 -783.433728 114.283 62.666 141.145 0.000 0.000 0.000 0.889 2.981 41.404 0.889 2.981 31.283 112.506 56.704 68.458 1 0.593 1.985 6.524 2 0.594 1.984 5.835 3 0.594 1.981 5.273 4 0.595 1.979 4.975 5 0.599 1.965 3.995 6 0.602 1.954 3.588 7 0.606 1.944 3.323 8 0.614 1.916 2.843 9 0.625 1.881 2.454 10 0.632 1.858 2.258 11 0.636 1.845 2.171 12 0.639 1.837 2.117 13 0.649 1.806 1.933 14 0.650 1.801 1.911 15 0.656 1.783 1.818 16 0.659 1.774 1.778 17 0.675 1.725 1.584 18 0.681 1.709 1.527 19 0.698 1.658 1.372 20 0.725 1.581 1.180 21 0.729 1.570 1.155 22 0.737 1.547 1.107 23 0.747 1.521 1.054 24 0.768 1.465 0.953 25 0.838 1.292 0.707 26 0.853 1.256 0.665 27 0.866 1.225 0.631 28 0.876 1.203 0.607 29 0.886 1.181 0.585 30 0.935 1.078 0.488 31 0.969 1.010 0.433 32 0.979 0.992 0.418 0.438819e-53 -53.357715 -122.860679 0.690565e+22 21.839205 50.286627 0.311924e-67 -67.505951 -155.438196 1 0.979535e+01 0.991020 2.281908 2 0.692191e+01 0.840226 1.934692 3 0.520899e+01 0.716753 1.650385 4 0.447815e+01 0.651098 1.499209 5 0.271639e+01 0.433992 0.999304 6 0.219997e+01 0.342416 0.788442 7 0.191567e+01 0.282320 0.650066 8 0.148359e+01 0.171314 0.394465 9 0.119751e+01 0.078280 0.180247 10 0.107153e+01 0.030006 0.069092 11 0.101900e+01 0.008176 0.018826 12 0.987793e+00 -0.005334 -0.012282 13 0.885105e+00 -0.053005 -0.122049 14 0.873074e+00 -0.058949 -0.135735 15 0.824954e+00 -0.083570 -0.192427 16 0.804235e+00 -0.094617 -0.217864 17 0.709869e+00 -0.148822 -0.342675 18 0.683731e+00 -0.165115 -0.380191 19 0.614260e+00 -0.211648 -0.487336 20 0.532753e+00 -0.273474 -0.629697 21 0.522658e+00 -0.281782 -0.648827 22 0.503031e+00 -0.298405 -0.687104 23 0.481830e+00 -0.317106 -0.730164 24 0.441980e+00 -0.354597 -0.816490 25 0.347105e+00 -0.459539 -1.058127 26 0.331487e+00 -0.479533 -1.104166 27 0.318223e+00 -0.497268 -1.145002 28 0.309155e+00 -0.509823 -1.173911 29 0.300913e+00 -0.521559 -1.200933 30 0.263844e+00 -0.578654 -1.332399 31 0.242160e+00 -0.615897 -1.418156 32 0.236646e+00 -0.625901 -1.441191 0.490873e+08 7.690969 17.709110 1 0.103081e+02 1.013179 2.332930 2 0.743994e+01 0.871570 2.006863 3 0.573293e+01 0.758376 1.746226 4 0.500597e+01 0.699489 1.610632 5 0.326203e+01 0.513487 1.182348 6 0.275607e+01 0.440290 1.013806 7 0.247984e+01 0.394424 0.908196 8 0.206558e+01 0.315042 0.725411 9 0.179770e+01 0.254718 0.586510 10 0.168245e+01 0.225942 0.520251 11 0.163506e+01 0.213535 0.491682 12 0.160713e+01 0.206051 0.474450 13 0.151657e+01 0.180862 0.416450 14 0.150611e+01 0.177857 0.409530 15 0.146465e+01 0.165734 0.381616 16 0.144699e+01 0.160466 0.369487 17 0.136828e+01 0.136176 0.313556 18 0.134705e+01 0.129383 0.297915 19 0.129203e+01 0.111273 0.256217 20 0.123063e+01 0.090129 0.207529 21 0.122331e+01 0.087535 0.201557 22 0.120925e+01 0.082517 0.190003 23 0.119438e+01 0.077142 0.177625 24 0.116734e+01 0.067198 0.154730 25 0.110867e+01 0.044803 0.103163 26 0.109990e+01 0.041354 0.095222 27 0.109268e+01 0.038492 0.088631 28 0.108786e+01 0.036572 0.084211 29 0.108357e+01 0.034855 0.080257 30 0.106534e+01 0.027490 0.063297 31 0.105556e+01 0.023481 0.054067 32 0.105317e+01 0.022500 0.051808 0.100000e+01 0.000000 0.000000 0.918278e+08 7.962974 18.335426 0.153201e+07 6.185262 14.242091 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7722 2.3639 1.2033 2.7627 -50.5905 -61.0068 -56.5126 -6.6190 4.0859 3.4010 5.4461 -4.9702 -0.4760 -6.6190 4.0859 3.4010 28.6841 15.7681 -0.1332 10.1683 -8.2732 18.9402 -37.7355 13.8043 22.1925 2.4420 -1467.3103 -538.9792 -379.8737 -147.0349 1.7349 16.7652 63.3493 45.7553 3.1817 -363.2114 -303.0847 -142.1102 -27.8774 27.0314 -15.2729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5497312 1.091E-9 7.062E-6 0.1634831 0.1821218 -783.3676095 -783.3666653 -783.433728 -1.9123097,5.1343242,-3.2220145,-2.9929773,-3.4989846,-3.6776414 C01 [X(B1F3H12O6)] -0.8164318 -0.5844907 0.4161994 1.8636727 -0.0958039 0.1127808 0.011811 1.9459165 -0.0876566 0.0613342 -0.030352 1.8839588 -0.8533551 0.1708482 -0.3219429 0.1376083 -0.6541693 0.1906688 -0.3078698 0.2142865 -0.7300255 -1.0230876 0.0192244 0.1956801 -0.0088286 -0.4882044 0.0373758 0.2099907 0.0147941 -0.6855271 -0.4710363 -0.0185785 -0.0366818 -0.0300526 -1.1007613 0.2938925 -0.0420839 0.2618915 -0.6402991 -0.8604308 0.2548924 -0.348846 0.2272191 -1.2160723 0.0296594 -0.3461795 0.0328251 -1.0760497 0.2845828 -0.1399482 0.0037864 -0.2113406 1.2460234 -0.2425107 0.0177397 -0.2363697 0.3127769 0.9753741 -0.3625833 0.596504 -0.3019696 0.3812489 -0.2728683 0.5502168 -0.298282 0.7688847 0.3484025 -0.0317775 0.063932 -0.0297068 0.3677156 -0.16735 0.0515441 -0.1986901 0.4551207 0.6134422 -0.0435086 0.0774493 -0.0390307 0.2916813 0.0476487 0.0979728 0.0286139 0.2766896 0.2861052 -0.0008364 0.0616866 0.024261 0.291411 -0.0884652 0.0625199 -0.0460263 0.2794669 -0.9816433 0.0447332 -0.1644897 0.0048911 -0.7487774 0.1765154 -0.137576 0.199424 -0.9083828 0.5179785 0.0113021 -0.2024831 0.0307924 0.2362009 -0.0022618 -0.2338055 0.0124061 0.5747508 -0.4792174 -0.0924555 -0.0837384 -0.0129951 -0.9664814 0.0612703 -0.0815284 0.0261507 -0.8711955 0.2596056 0.0747498 0.0196505 0.0521667 0.2913109 0.0016874 -0.0188275 0.0393327 0.2932502 0.33285 0.2112983 -0.0190953 0.1831136 0.6889763 -0.1019877 0.00758 -0.0951751 0.343041 0.2763759 0.0686153 0.1153066 0.0607944 0.3194022 0.1322974 0.136845 0.1085744 0.853392 -0.8078728 0.0714687 0.0516904 0.0983088 -0.5513167 -0.1106431 0.0441141 -0.099223 -0.6270891 0.3141764 -0.0364358 0.0074985 -0.0634954 0.2906324 0.0538968 0.0562205 0.0632634 0.2347848 -0.6576654 -0.1194715 0.0121696 -0.1112814 -0.7024021 0.1847275 -0.0074854 0.1966672 -0.6259253 0.3176685 0.0168222 -0.0139064 0.0346036 0.2213686 -0.0409851 -0.0072856 -0.0885214 0.3125556 -0.5672797 -0.0455636 -0.1682083 -0.0365594 -0.6452784 0.0982744 -0.1783605 0.0913325 -0.8232646 0.3113539 0.0430083 0.0412569 -0.0203097 0.5015755 -0.1931857 0.0649241 -0.1969226 0.3990866 63.7150114|-2.3145593|68.5662103|3.0536769|-5.4951728|66.3492914 -0.000016294 0.000015512 -0.000012767 0.000009635 -0.000003388 0.000005024 0.000001738 -0.000001945 -0.000000472 0.000001333 -0.000011504 0.000005862 0.000006562 -0.000002128 -0.000004684 -0.000002907 0.000010005 -0.000000476 -0.000000302 -0.000004072 0.000007306 0.000000929 0.000003445 -0.000008967 -0.000005724 0.000001090 -0.000003112 0.000005732 0.000001652 0.000001564 0.000002631 0.000011089 -0.000000859 0.000006655 0.000007157 0.000008732 -0.000005292 -0.000010540 0.000009721 0.000002657 0.000002379 -0.000001560 -0.000014456 -0.000019789 -0.000011686 0.000000313 -0.000001239 -0.000010824 0.000006570 -0.000002940 0.000001630 0.000001064 0.000000092 -0.000002147 0.000003537 0.000007509 0.000014689 0.000002532 -0.000002180 -0.000001591 -0.000007125 0.000005662 0.000002930 0.000000213 -0.000005866 0.000001687 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5655,.456,.4826;1.6841,.062,1.2197;-.5996,.2996,1.2702;.667,1.7685,.0245;.4677,-.4391,-.7275;.5134,-1.4251,-.5269;-.3252,-.2051,-1.3772;.1372,2.636,-1.5648;-2.3268,.5173,.6239;.7965,-2.3793,3.2231;-1.4311,.2412,-2.1977;-2.1897,.3376,-1.5845;.5833,-2.9433,-.0462;1.1856,-3.5456,-.4932;-1.195,1.1504,-2.4795;.8522,-2.9191,.9024;-3.0541,.5693,-.0185;-3.7754,.0436,.3386;-.3175,2.7271,-2.4174;-.6966,3.6104,-2.432;1.3899,-2.3872,2.466;1.5915,-1.4556,2.2733; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5655,.456,.4826;1.6841,.062,1.2197;-.5996,.2996,1.2702;.667,1.7685,.0245;.4677,-.4391,-.7275;.5134,-1.4251,-.5269;-.3252,-.2051,-1.3772;.1372,2.636,-1.5648;-2.3268,.5173,.6239;.7965,-2.3793,3.2231;-1.4311,.2412,-2.1977;-2.1897,.3376,-1.5845;.5833,-2.9433,-.0462;1.1856,-3.5456,-.4932;-1.195,1.1504,-2.4795;.8522,-2.9191,.9024;-3.0541,.5693,-.0185;-3.7754,.0436,.3386;-.3175,2.7271,-2.4174;-.6966,3.6104,-2.432;1.3899,-2.3872,2.466;1.5915,-1.4556,2.2733; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF23 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 677.0907309181 22 22 22 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) -0.0212976448 0.000000 1.396302 0.000000 1.415014 2.296538 0.000000 1.393840 2.318409 2.305092 0.000000 1.508332 2.349952 2.382346 2.340644 0.000000 2.135486 2.575354 2.728200 3.244486 1.007269 0.000000 2.165500 3.294318 2.709031 2.616184 1.051452 1.707271 0.000000 3.021284 4.095409 3.746855 1.886647 3.204185 4.208554 2.884641 0.000000 2.896390 4.080316 1.856938 3.299596 3.248027 3.628179 2.921016 3.917960 0.000000 3.949978 3.280419 3.597156 5.239433 4.413539 3.879750 5.210342 6.965083 4.990055 0.000000 3.349169 4.627671 3.566697 3.416603 2.495951 3.057691 1.447567 2.931803 2.973165 6.419797 0.000000 3.446453 4.790125 3.267884 3.577270 2.898135 3.395942 1.952870 3.270663 2.219894 6.277833 0.980163 0.000000 3.440187 3.441750 3.694430 4.713027 2.597787 1.593972 3.177204 5.799493 4.570906 3.324345 4.339112 4.562923 0.000000 4.165253 4.024570 4.591589 5.364353 3.196970 2.224722 3.771310 6.360817 5.485606 3.914387 4.908380 5.259543 0.961983 0.000000 3.515074 4.812258 3.890822 3.181045 2.891475 3.655810 1.951694 2.195039 3.363411 6.996006 0.980789 1.565585 5.083512 5.627197 0.000000 3.413100 3.111155 3.550082 4.772619 2.992410 2.095075 3.734733 6.120247 4.689539 2.383258 4.981076 5.103267 0.986214 1.565721 5.673521 0.000000 3.655959 4.923534 2.785391 3.909834 3.731303 4.118678 3.145265 4.104480 0.971849 5.833486 2.736892 1.803653 5.056709 5.927347 3.138516 5.317539 0.000000 4.362810 5.530091 3.319487 4.775821 4.401437 4.615132 3.861229 5.064731 1.550558 5.923870 3.459343 2.509772 5.297878 6.179435 3.978025 5.523516 0.961284 0.000000 3.787867 4.933345 4.423884 2.802021 3.673845 4.637404 3.111270 0.970530 4.262624 7.689701 2.732820 3.147769 6.211879 6.731146 1.805459 6.653442 4.230837 5.172389 0.000000 4.476448 5.620868 4.967611 3.359575 4.545293 5.518209 3.976067 1.548093 4.643656 8.371756 3.456380 3.695817 7.090963 7.649207 2.510438 7.493415 4.542186 5.466033 0.961380 0.000000 3.563265 2.763694 3.550649 4.873676 3.852746 3.263556 4.740567 6.561202 5.063893 0.962007 6.051146 6.053440 2.696408 3.184411 6.607119 1.736901 5.887558 6.092169 7.274514 8.019671 0.000000 2.813012 1.849702 2.981255 4.038057 3.361652 3.000660 4.308523 5.795446 4.686745 1.545190 5.657288 5.691672 2.934206 3.490921 6.094631 2.137241 5.561896 5.898633 6.568215 7.282809 0.972479 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2395,-.842,.2935;-1.4148,-1.592,.2183;-.3153,.0482,1.3908;.896,-1.6435,.3986;-.1143,-.0453,-.9812;-.9352,.4826,-1.2303;.7615,.5327,-1.0473;2.6484,-1.5129,-.2879;.9416,1.3682,1.7459;-3.9029,.2748,1.26;2.0165,1.2538,-1.0238;2.0462,1.6989,-.1511;-2.2989,1.2702,-1.4763;-2.7108,1.2274,-2.3447;2.7124,.5632,-.998;-2.9485,.903,-.8315;1.6592,2.0033,1.5841;1.3904,2.8321,1.9902;3.4005,-1.0837,-.7263;4.1824,-1.3162,-.2174;-3.7176,-.0727,.3823;-3.0435,-.763,.5038; 1.1488724 0.5521022 0.5059663 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= 292 RedAO= T EigKep= 2.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549731237148 -783.549731237 1 7.811830896929e+02 -3.213632719070e+03 9.718304648662e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT52.100S Fri Sep 30 02:04:23 2022 -24.65716 -24.65582 -24.65581 -19.17287 -19.15297 -19.15069 -19.14637 -19.14316 -19.13771 -6.87786 -1.21474 -1.17309 -1.16893 -1.07426 -1.04755 -1.03994 -1.03405 -1.03264 -1.02008 -0.60376 -0.59888 -0.57232 -0.56688 -0.56386 -0.55875 -0.54694 -0.53449 -0.51468 -0.50776 -0.45461 -0.44455 -0.43352 -0.42460 -0.41870 -0.41742 -0.40964 -0.40348 -0.39697 -0.38786 -0.38197 -0.37064 -0.35376 -0.34522 -0.34335 -0.33890 -0.33141 -0.01602 0.00266 0.01898 0.02566 0.05240 0.06360 0.08038 0.09380 0.09780 0.11331 0.11706 0.12846 0.13200 0.14258 0.15144 0.15432 0.15673 0.16233 0.16442 0.17452 0.18041 0.18934 0.19311 0.19770 0.20349 0.20991 0.22808 0.23359 0.23630 0.24698 0.25167 0.25658 0.26062 0.27270 0.28112 0.28693 0.29166 0.29654 0.30147 0.31001 0.31448 0.32138 0.33831 0.34183 0.35369 0.35761 0.37137 0.37937 0.38658 0.40554 0.42098 0.43296 0.46520 0.47332 0.48322 0.49077 0.49297 0.50624 0.51101 0.53251 0.53949 0.54730 0.55604 0.56450 0.58051 0.59684 0.62727 0.63333 0.63611 0.66628 0.68397 0.76668 0.90683 0.92750 0.93574 0.93910 0.96771 0.97550 0.97700 0.98550 0.99775 1.00318 1.01809 1.01897 1.03774 1.05844 1.06337 1.06945 1.07890 1.09366 1.10461 1.18084 1.21810 1.22063 1.23106 1.25336 1.26682 1.27605 1.28077 1.30219 1.32504 1.32737 1.33577 1.34451 1.35282 1.36819 1.37956 1.38905 1.39281 1.40283 1.41165 1.42717 1.44115 1.45441 1.46477 1.48120 1.49131 1.52313 1.54639 1.56022 1.56706 1.59292 1.60497 1.61846 1.62857 1.67540 1.71210 1.72111 1.73842 1.74667 1.76305 1.81850 1.87765 1.94171 1.96527 1.99075 2.00113 2.00344 2.03084 2.05731 2.07413 2.19444 2.20166 2.23033 2.25320 2.26879 2.27306 2.29246 2.30939 2.35976 2.40226 2.41386 2.45303 2.47640 2.50656 2.52336 2.64880 2.64926 2.66711 2.68256 2.71905 2.75261 2.83105 2.86811 3.07364 3.07511 3.10114 3.10292 3.10621 3.13303 3.16422 3.17767 3.19494 3.20296 3.23215 3.26088 3.27985 3.29362 3.29923 3.30359 3.32334 3.44657 3.60086 3.65958 3.69449 3.69692 3.70757 3.76911 3.78471 3.79848 3.80603 3.81258 3.83099 3.84047 3.86343 3.87347 3.88214 3.88921 3.89074 3.89945 3.91836 3.95220 3.97114 4.07790 4.23651 4.25508 4.38270 4.63869 4.66595 4.95381 4.95983 4.96882 4.97957 5.00473 5.06395 5.33058 5.35304 5.36097 5.36515 5.37873 5.51773 5.60429 5.61985 5.63572 5.63643 5.65183 5.79236 6.29972 6.32476 6.37198 6.40302 6.43432 6.44982 6.49558 6.63201 6.68903 14.53802 49.84623 49.85661 49.86796 49.87824 49.91595 49.95248 66.82034 66.83582 66.84161 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 B F F F O H H H H H O H O H H H O H O H O H 0.914039 -0.364850 -0.393353 -0.380629 -0.871924 0.525854 0.558487 0.296767 0.289415 0.270535 -0.710965 0.377009 -0.684628 0.285722 0.387892 0.407365 -0.591907 0.282014 -0.589283 0.278823 -0.583671 0.297287 0.00000 -0.7722 2.3639 1.2033 2.7627 -50.5905 -61.0068 -56.5126 -6.6190 4.0858 3.4010 5.4461 -4.9702 -0.4760 -6.6190 4.0858 3.4010 28.6841 15.7681 -0.1332 10.1683 -8.2731 18.9402 -37.7355 13.8043 22.1925 2.4420 -1467.3104 -538.9793 -379.8737 -147.0349 1.7349 16.7652 63.3493 45.7553 3.1817 -363.2115 -303.0847 -142.1102 -27.8774 27.0314 -15.2729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-099 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5497312 RMSD=9.918e-10 Dipole=-0.816432,-0.5844908,0.4161994 Quadrupole=-1.9123103,5.134324,-3.2220136,-2.9929762,-3.4989845,-3.6776405 PG=C01 [X(B1F3H12O6)] 0 0.5655366521 0.4559591588 0.4826056405 0 1.6840586355 0.0619535929 1.2197137813 0 -0.5995877007 0.2996442602 1.270206757 0 0.6670187908 1.7684530715 0.0245109109 0 0.4676642646 -0.439118817 -0.7274859335 0 0.513391199 -1.4251461771 -0.5268606289 0 -0.3252261767 -0.205140067 -1.3772010827 0 0.1371730092 2.6360090833 -1.5648430841 0 -2.326755429 0.5172889788 0.6238765337 0 0.7964546713 -2.3793479437 3.2230502288 0 -1.4311397753 0.2411507512 -2.197706887 0 -2.1896724059 0.3376092871 -1.5844829563 0 0.5833203713 -2.9433009325 -0.0461700215 0 1.1856187439 -3.5456102231 -0.4932394126 0 -1.1950070478 1.150432894 -2.4794777926 0 0.852173403 -2.9190789623 0.9023810592 0 -3.0541374888 0.5693107052 -0.018539777 0 -3.7753512366 0.0435812672 0.3385681827 0 -0.3174755933 2.7270657958 -2.4174465497 0 -0.6965584 3.6104315301 -2.4320144665 0 1.3899209463 -2.3872033436 2.4659542818 0 1.5915280343 -1.4555711487 2.2732569402 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5655,.456,.4826;1.6841,.062,1.2197;-.5996,.2996,1.2702;.667,1.7685,.0245;.4677,-.4391,-.7275;.5134,-1.4251,-.5269;-.3252,-.2051,-1.3772;.1372,2.636,-1.5648;-2.3268,.5173,.6239;.7965,-2.3793,3.2231;-1.4311,.2412,-2.1977;-2.1897,.3376,-1.5845;.5833,-2.9433,-.0462;1.1856,-3.5456,-.4932;-1.195,1.1504,-2.4795;.8522,-2.9191,.9024;-3.0541,.5693,-.0185;-3.7754,.0436,.3386;-.3175,2.7271,-2.4174;-.6966,3.6104,-2.432;1.3899,-2.3872,2.466;1.5915,-1.4556,2.2733; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF23 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 677.0907309181 22 22 22 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) -0.0212976448 0.000000 1.396302 0.000000 1.415014 2.296538 0.000000 1.393840 2.318409 2.305092 0.000000 1.508332 2.349952 2.382346 2.340644 0.000000 2.135486 2.575354 2.728200 3.244486 1.007269 0.000000 2.165500 3.294318 2.709031 2.616184 1.051452 1.707271 0.000000 3.021284 4.095409 3.746855 1.886647 3.204185 4.208554 2.884641 0.000000 2.896390 4.080316 1.856938 3.299596 3.248027 3.628179 2.921016 3.917960 0.000000 3.949978 3.280419 3.597156 5.239433 4.413539 3.879750 5.210342 6.965083 4.990055 0.000000 3.349169 4.627671 3.566697 3.416603 2.495951 3.057691 1.447567 2.931803 2.973165 6.419797 0.000000 3.446453 4.790125 3.267884 3.577270 2.898135 3.395942 1.952870 3.270663 2.219894 6.277833 0.980163 0.000000 3.440187 3.441750 3.694430 4.713027 2.597787 1.593972 3.177204 5.799493 4.570906 3.324345 4.339112 4.562923 0.000000 4.165253 4.024570 4.591589 5.364353 3.196970 2.224722 3.771310 6.360817 5.485606 3.914387 4.908380 5.259543 0.961983 0.000000 3.515074 4.812258 3.890822 3.181045 2.891475 3.655810 1.951694 2.195039 3.363411 6.996006 0.980789 1.565585 5.083512 5.627197 0.000000 3.413100 3.111155 3.550082 4.772619 2.992410 2.095075 3.734733 6.120247 4.689539 2.383258 4.981076 5.103267 0.986214 1.565721 5.673521 0.000000 3.655959 4.923534 2.785391 3.909834 3.731303 4.118678 3.145265 4.104480 0.971849 5.833486 2.736892 1.803653 5.056709 5.927347 3.138516 5.317539 0.000000 4.362810 5.530091 3.319487 4.775821 4.401437 4.615132 3.861229 5.064731 1.550558 5.923870 3.459343 2.509772 5.297878 6.179435 3.978025 5.523516 0.961284 0.000000 3.787867 4.933345 4.423884 2.802021 3.673845 4.637404 3.111270 0.970530 4.262624 7.689701 2.732820 3.147769 6.211879 6.731146 1.805459 6.653442 4.230837 5.172389 0.000000 4.476448 5.620868 4.967611 3.359575 4.545293 5.518209 3.976067 1.548093 4.643656 8.371756 3.456380 3.695817 7.090963 7.649207 2.510438 7.493415 4.542186 5.466033 0.961380 0.000000 3.563265 2.763694 3.550649 4.873676 3.852746 3.263556 4.740567 6.561202 5.063893 0.962007 6.051146 6.053440 2.696408 3.184411 6.607119 1.736901 5.887558 6.092169 7.274514 8.019671 0.000000 2.813012 1.849702 2.981255 4.038057 3.361652 3.000660 4.308523 5.795446 4.686745 1.545190 5.657288 5.691672 2.934206 3.490921 6.094631 2.137241 5.561896 5.898633 6.568215 7.282809 0.972479 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2395,-.842,.2935;-1.4148,-1.592,.2183;-.3153,.0482,1.3908;.896,-1.6435,.3986;-.1143,-.0453,-.9812;-.9352,.4826,-1.2303;.7615,.5327,-1.0473;2.6484,-1.5129,-.2879;.9416,1.3682,1.7459;-3.9029,.2748,1.26;2.0165,1.2538,-1.0238;2.0462,1.6989,-.1511;-2.2989,1.2702,-1.4763;-2.7108,1.2274,-2.3447;2.7124,.5632,-.998;-2.9485,.903,-.8315;1.6592,2.0033,1.5841;1.3904,2.8321,1.9902;3.4005,-1.0837,-.7263;4.1824,-1.3162,-.2174;-3.7176,-.0727,.3823;-3.0435,-.763,.5038; 1.1488724 0.5521022 0.5059663 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= 292 RedAO= T EigKep= 2.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549731237148 -783.549731237 1 7.811830896929e+02 -3.213632719070e+03 9.718304648662e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8106 158.74 0.0224 0.000 44 48 0.10670 45 47 -0.24200 45 49 -0.13668 46 47 0.55932 46 48 -0.26025 -783.262698484 2 Singlet-A 7.9067 156.81 0.0524 0.000 44 47 0.21387 44 49 0.12143 45 47 0.47016 45 48 -0.29135 46 47 0.18157 46 48 -0.21219 46 49 -0.16458 3 Singlet-A 7.9313 156.32 0.0683 0.000 43 47 0.49660 43 48 0.22133 43 50 0.10146 44 47 -0.39773 44 48 -0.10671 4 Singlet-A 8.0373 154.26 0.0704 0.000 42 47 -0.20576 42 48 -0.12926 43 47 0.33925 44 47 0.40229 44 48 -0.12293 45 47 -0.15955 45 49 0.13703 46 47 0.17183 46 48 0.20143 5 Singlet-A 8.2259 150.72 0.0146 0.000 42 47 0.57001 43 48 -0.11921 44 48 -0.17684 45 48 0.14970 46 47 0.18151 6 Singlet-A 8.3404 148.65 0.0125 0.000 42 47 -0.13181 43 47 -0.14376 44 47 -0.21352 45 47 0.30627 46 47 0.29049 46 48 0.45138 46 49 0.11131 7 Singlet-A 8.5379 145.22 0.0142 0.000 41 47 -0.10916 42 47 -0.14748 45 47 0.27141 45 48 0.50592 46 48 -0.28532 46 49 0.14874 8 Singlet-A 8.7017 142.48 0.0024 0.000 41 47 0.15851 42 47 0.16091 43 47 0.15701 43 48 0.22503 44 47 0.20107 44 48 0.47327 45 47 0.11811 45 48 0.11276 45 49 -0.20946 9 Singlet-A 8.8127 140.69 0.0056 0.000 41 47 -0.40130 43 47 0.10149 45 48 -0.23217 45 49 -0.21586 46 49 0.42685 10 Singlet-A 8.8236 140.51 0.0017 0.000 41 47 0.16239 43 47 -0.21463 43 48 0.42699 43 50 0.15871 44 47 0.13921 44 48 -0.32943 45 49 -0.10987 46 49 0.23160 11 Singlet-A 8.8526 140.05 0.0128 0.000 41 47 0.49085 43 48 -0.30546 45 48 -0.12425 46 49 0.31537 12 Singlet-A 8.9515 138.51 0.0013 0.000 43 48 0.18161 43 49 0.12544 44 48 0.26156 44 49 0.21888 45 49 0.44841 45 50 -0.11031 46 48 -0.13666 46 49 0.24196 13 Singlet-A 8.9902 137.91 0.0049 0.000 41 47 0.14063 42 47 -0.21472 42 48 0.38369 42 49 -0.13105 42 50 -0.12156 43 50 -0.15483 44 49 0.32957 44 50 0.16167 45 48 0.10531 46 50 0.20955 14 Singlet-A 9.1002 136.24 0.0002 0.000 42 48 0.46356 44 49 -0.23010 45 49 0.18299 46 50 -0.37439 15 Singlet-A 9.1233 135.90 0.0093 0.000 40 47 -0.13135 42 48 0.15172 43 48 -0.18220 43 49 0.43564 43 50 0.33651 44 50 -0.25013 45 49 -0.11665 16 Singlet-A 9.1424 135.61 0.0036 0.000 40 47 0.60307 43 49 0.12839 44 49 0.14603 46 50 -0.18085 17 Singlet-A 9.1631 135.31 0.0006 0.000 40 47 0.29368 42 48 0.10790 42 49 -0.13577 43 50 0.17488 44 49 -0.35452 45 49 0.19684 46 50 0.38453 18 Singlet-A 9.2472 134.08 0.0063 0.000 39 47 -0.17602 42 48 0.14230 42 49 0.31772 42 50 0.34071 43 50 -0.18303 44 50 -0.20815 45 50 0.13906 46 50 0.26661 19 Singlet-A 9.3245 132.97 0.0097 0.000 37 47 0.12542 39 47 0.58528 41 48 0.22570 45 50 0.10020 46 50 0.11892 20 Singlet-A 9.3698 132.32 0.0003 0.000 42 49 -0.13219 42 50 -0.12505 45 49 0.17902 45 50 0.62336 PT2868.600S Fri Sep 30 02:10:38 2022 -24.65716 -24.65582 -24.65581 -19.17287 -19.15297 -19.15069 -19.14637 -19.14316 -19.13771 -6.87786 -1.21474 -1.17309 -1.16893 -1.07426 -1.04755 -1.03994 -1.03405 -1.03264 -1.02008 -0.60376 -0.59888 -0.57232 -0.56688 -0.56386 -0.55875 -0.54694 -0.53449 -0.51468 -0.50776 -0.45461 -0.44455 -0.43352 -0.42460 -0.41870 -0.41742 -0.40964 -0.40348 -0.39697 -0.38786 -0.38197 -0.37064 -0.35376 -0.34522 -0.34335 -0.33890 -0.33141 -0.01602 0.00266 0.01898 0.02566 0.05240 0.06360 0.08038 0.09380 0.09780 0.11331 0.11706 0.12846 0.13200 0.14258 0.15144 0.15432 0.15673 0.16233 0.16442 0.17452 0.18041 0.18934 0.19311 0.19770 0.20349 0.20991 0.22808 0.23359 0.23630 0.24698 0.25167 0.25658 0.26062 0.27270 0.28112 0.28693 0.29166 0.29654 0.30147 0.31001 0.31448 0.32138 0.33831 0.34183 0.35369 0.35761 0.37137 0.37937 0.38658 0.40554 0.42098 0.43296 0.46520 0.47332 0.48322 0.49077 0.49297 0.50624 0.51101 0.53251 0.53949 0.54730 0.55604 0.56450 0.58051 0.59684 0.62727 0.63333 0.63611 0.66628 0.68397 0.76668 0.90683 0.92750 0.93574 0.93910 0.96771 0.97550 0.97700 0.98550 0.99775 1.00318 1.01809 1.01897 1.03774 1.05844 1.06337 1.06945 1.07890 1.09366 1.10461 1.18084 1.21810 1.22063 1.23106 1.25336 1.26682 1.27605 1.28077 1.30219 1.32504 1.32737 1.33577 1.34451 1.35282 1.36819 1.37956 1.38905 1.39281 1.40283 1.41165 1.42717 1.44115 1.45441 1.46477 1.48120 1.49131 1.52313 1.54639 1.56022 1.56706 1.59292 1.60497 1.61846 1.62857 1.67540 1.71210 1.72111 1.73842 1.74667 1.76305 1.81850 1.87765 1.94171 1.96527 1.99075 2.00113 2.00344 2.03084 2.05731 2.07413 2.19444 2.20166 2.23033 2.25320 2.26879 2.27306 2.29246 2.30939 2.35976 2.40226 2.41386 2.45303 2.47640 2.50656 2.52336 2.64880 2.64926 2.66711 2.68256 2.71905 2.75261 2.83105 2.86811 3.07364 3.07511 3.10114 3.10292 3.10621 3.13303 3.16422 3.17767 3.19494 3.20296 3.23215 3.26088 3.27985 3.29362 3.29923 3.30359 3.32334 3.44657 3.60086 3.65958 3.69449 3.69692 3.70757 3.76911 3.78471 3.79848 3.80603 3.81258 3.83099 3.84047 3.86343 3.87347 3.88214 3.88921 3.89074 3.89945 3.91836 3.95220 3.97114 4.07790 4.23651 4.25508 4.38270 4.63869 4.66595 4.95381 4.95983 4.96882 4.97957 5.00473 5.06395 5.33058 5.35304 5.36097 5.36515 5.37873 5.51773 5.60429 5.61985 5.63572 5.63643 5.65183 5.79236 6.29972 6.32476 6.37198 6.40302 6.43432 6.44982 6.49558 6.63201 6.68903 14.53802 49.84623 49.85661 49.86796 49.87824 49.91595 49.95248 66.82034 66.83582 66.84161 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 B F F F O H H H H H O H O H H H O H O H O H 0.914039 -0.364850 -0.393353 -0.380629 -0.871924 0.525854 0.558487 0.296767 0.289415 0.270535 -0.710965 0.377009 -0.684628 0.285722 0.387892 0.407365 -0.591907 0.282014 -0.589283 0.278823 -0.583671 0.297287 -0.00000 -0.7722 2.3639 1.2033 2.7627 -50.5905 -61.0068 -56.5126 -6.6190 4.0858 3.4010 5.4461 -4.9702 -0.4760 -6.6190 4.0858 3.4010 28.6841 15.7681 -0.1332 10.1683 -8.2731 18.9402 -37.7355 13.8043 22.1925 2.4420 -1467.3104 -538.9793 -379.8737 -147.0349 1.7349 16.7652 63.3493 45.7553 3.1817 -363.2115 -303.0847 -142.1102 -27.8774 27.0314 -15.2729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-099 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5497312 RMSD=9.917e-10 PG=C01 [X(B1F3H12O6)] 0 0.5655366521 0.4559591588 0.4826056405 0 1.6840586355 0.0619535929 1.2197137813 0 -0.5995877007 0.2996442602 1.270206757 0 0.6670187908 1.7684530715 0.0245109109 0 0.4676642646 -0.439118817 -0.7274859335 0 0.513391199 -1.4251461771 -0.5268606289 0 -0.3252261767 -0.205140067 -1.3772010827 0 0.1371730092 2.6360090833 -1.5648430841 0 -2.326755429 0.5172889788 0.6238765337 0 0.7964546713 -2.3793479437 3.2230502288 0 -1.4311397753 0.2411507512 -2.197706887 0 -2.1896724059 0.3376092871 -1.5844829563 0 0.5833203713 -2.9433009325 -0.0461700215 0 1.1856187439 -3.5456102231 -0.4932394126 0 -1.1950070478 1.150432894 -2.4794777926 0 0.852173403 -2.9190789623 0.9023810592 0 -3.0541374888 0.5693107052 -0.018539777 0 -3.7753512366 0.0435812672 0.3385681827 0 -0.3174755933 2.7270657958 -2.4174465497 0 -0.6965584 3.6104315301 -2.4320144665 0 1.3899209463 -2.3872033436 2.4659542818 0 1.5915280343 -1.4555711487 2.2732569402 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5655,.456,.4826;1.6841,.062,1.2197;-.5996,.2996,1.2702;.667,1.7685,.0245;.4677,-.4391,-.7275;.5134,-1.4251,-.5269;-.3252,-.2051,-1.3772;.1372,2.636,-1.5648;-2.3268,.5173,.6239;.7965,-2.3793,3.2231;-1.4311,.2412,-2.1977;-2.1897,.3376,-1.5845;.5833,-2.9433,-.0462;1.1856,-3.5456,-.4932;-1.195,1.1504,-2.4795;.8522,-2.9191,.9024;-3.0541,.5693,-.0185;-3.7754,.0436,.3386;-.3175,2.7271,-2.4174;-.6966,3.6104,-2.432;1.3899,-2.3872,2.466;1.5915,-1.4556,2.2733; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF23 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 677.0907309181 22 22 22 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) -0.0212976448 0.000000 1.396302 0.000000 1.415014 2.296538 0.000000 1.393840 2.318409 2.305092 0.000000 1.508332 2.349952 2.382346 2.340644 0.000000 2.135486 2.575354 2.728200 3.244486 1.007269 0.000000 2.165500 3.294318 2.709031 2.616184 1.051452 1.707271 0.000000 3.021284 4.095409 3.746855 1.886647 3.204185 4.208554 2.884641 0.000000 2.896390 4.080316 1.856938 3.299596 3.248027 3.628179 2.921016 3.917960 0.000000 3.949978 3.280419 3.597156 5.239433 4.413539 3.879750 5.210342 6.965083 4.990055 0.000000 3.349169 4.627671 3.566697 3.416603 2.495951 3.057691 1.447567 2.931803 2.973165 6.419797 0.000000 3.446453 4.790125 3.267884 3.577270 2.898135 3.395942 1.952870 3.270663 2.219894 6.277833 0.980163 0.000000 3.440187 3.441750 3.694430 4.713027 2.597787 1.593972 3.177204 5.799493 4.570906 3.324345 4.339112 4.562923 0.000000 4.165253 4.024570 4.591589 5.364353 3.196970 2.224722 3.771310 6.360817 5.485606 3.914387 4.908380 5.259543 0.961983 0.000000 3.515074 4.812258 3.890822 3.181045 2.891475 3.655810 1.951694 2.195039 3.363411 6.996006 0.980789 1.565585 5.083512 5.627197 0.000000 3.413100 3.111155 3.550082 4.772619 2.992410 2.095075 3.734733 6.120247 4.689539 2.383258 4.981076 5.103267 0.986214 1.565721 5.673521 0.000000 3.655959 4.923534 2.785391 3.909834 3.731303 4.118678 3.145265 4.104480 0.971849 5.833486 2.736892 1.803653 5.056709 5.927347 3.138516 5.317539 0.000000 4.362810 5.530091 3.319487 4.775821 4.401437 4.615132 3.861229 5.064731 1.550558 5.923870 3.459343 2.509772 5.297878 6.179435 3.978025 5.523516 0.961284 0.000000 3.787867 4.933345 4.423884 2.802021 3.673845 4.637404 3.111270 0.970530 4.262624 7.689701 2.732820 3.147769 6.211879 6.731146 1.805459 6.653442 4.230837 5.172389 0.000000 4.476448 5.620868 4.967611 3.359575 4.545293 5.518209 3.976067 1.548093 4.643656 8.371756 3.456380 3.695817 7.090963 7.649207 2.510438 7.493415 4.542186 5.466033 0.961380 0.000000 3.563265 2.763694 3.550649 4.873676 3.852746 3.263556 4.740567 6.561202 5.063893 0.962007 6.051146 6.053440 2.696408 3.184411 6.607119 1.736901 5.887558 6.092169 7.274514 8.019671 0.000000 2.813012 1.849702 2.981255 4.038057 3.361652 3.000660 4.308523 5.795446 4.686745 1.545190 5.657288 5.691672 2.934206 3.490921 6.094631 2.137241 5.561896 5.898633 6.568215 7.282809 0.972479 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2395,-.842,.2935;-1.4148,-1.592,.2183;-.3153,.0482,1.3908;.896,-1.6435,.3986;-.1143,-.0453,-.9812;-.9352,.4826,-1.2303;.7615,.5327,-1.0473;2.6484,-1.5129,-.2879;.9416,1.3682,1.7459;-3.9029,.2748,1.26;2.0165,1.2538,-1.0238;2.0462,1.6989,-.1511;-2.2989,1.2702,-1.4763;-2.7108,1.2274,-2.3447;2.7124,.5632,-.998;-2.9485,.903,-.8315;1.6592,2.0033,1.5841;1.3904,2.8321,1.9902;3.4005,-1.0837,-.7263;4.1824,-1.3162,-.2174;-3.7176,-.0727,.3823;-3.0435,-.763,.5038; 1.1488724 0.5521022 0.5059663 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= 498 RedAO= T EigKep= 4.21D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554562736877 -783.592201209141 -0.037638472264 -783.592399572077 -0.000198362936 -783.592667077759 -0.000267505682 -783.592684770455 -0.000017692696 -783.592685933733 -0.000001163278 -783.592686004035 -0.000000070302 -783.592686015759 -0.000000011724 -783.592686015854 -0.000000000095 -783.592686015941 -0.000000000087 -783.592686016 10 7.810574305202e+02 -3.213825695364e+03 9.721061455544e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1415.600S Fri Sep 30 02:13:51 2022 -24.65442 -24.65297 -24.65214 -19.16940 -19.15182 -19.14924 -19.14466 -19.14206 -19.13704 -6.86609 -1.20965 -1.16884 -1.16434 -1.07054 -1.04494 -1.03715 -1.03126 -1.02999 -1.01766 -0.59922 -0.59483 -0.56951 -0.56399 -0.56054 -0.55601 -0.54461 -0.53036 -0.51052 -0.50395 -0.45322 -0.44311 -0.43151 -0.42244 -0.41716 -0.41620 -0.40822 -0.40247 -0.39549 -0.38701 -0.38015 -0.36917 -0.35307 -0.34447 -0.34255 -0.33812 -0.33119 -0.01546 0.00277 0.01835 0.02482 0.05173 0.06220 0.07972 0.09213 0.09699 0.11089 0.11481 0.12638 0.13089 0.14106 0.15096 0.15102 0.15499 0.15952 0.16307 0.17249 0.17655 0.18704 0.19189 0.19484 0.19867 0.20456 0.22248 0.22916 0.22952 0.23538 0.24275 0.25238 0.25482 0.26196 0.26677 0.27841 0.28313 0.28652 0.29555 0.30429 0.30621 0.31132 0.32375 0.33197 0.33894 0.34514 0.35980 0.36963 0.37878 0.39109 0.40491 0.40967 0.41215 0.42661 0.44090 0.46084 0.46928 0.47368 0.47669 0.49012 0.50059 0.50777 0.52010 0.52102 0.53592 0.54059 0.54302 0.55800 0.57742 0.59679 0.59975 0.62833 0.63665 0.63969 0.65529 0.65979 0.67018 0.68266 0.68959 0.70155 0.70900 0.71423 0.73575 0.77107 0.77330 0.78288 0.78868 0.80511 0.80923 0.81640 0.82703 0.83702 0.84969 0.85589 0.87080 0.88284 0.88418 0.91060 0.91504 0.92189 0.93916 0.94514 0.95745 0.96432 0.98359 0.98882 0.99782 1.01210 1.01738 1.02504 1.04202 1.05184 1.05740 1.06110 1.08270 1.08462 1.08997 1.10928 1.11692 1.12181 1.13366 1.13746 1.14380 1.15125 1.17045 1.17792 1.18613 1.19564 1.20660 1.21597 1.22304 1.24696 1.25285 1.26208 1.27476 1.28015 1.29421 1.30027 1.31101 1.32314 1.32685 1.33573 1.34754 1.35810 1.37142 1.38386 1.39866 1.41462 1.42076 1.42579 1.42977 1.44257 1.45025 1.45498 1.47220 1.49175 1.51758 1.52840 1.53273 1.53784 1.54511 1.56019 1.56657 1.58956 1.60313 1.60521 1.62311 1.63627 1.65053 1.67849 1.68053 1.70395 1.73906 1.75653 1.76501 1.76584 1.77748 1.79904 1.81477 1.83246 1.83449 1.86834 1.91076 1.98116 1.99118 2.04696 2.07549 2.09042 2.11038 2.14884 2.17195 2.19107 2.19934 2.23353 2.27692 2.29174 2.31402 2.36286 2.41233 2.52951 2.55631 2.60598 2.65838 2.68147 2.70592 2.71628 2.72422 2.75568 2.76422 2.77964 2.78598 2.80800 2.83390 2.84984 2.88688 2.89679 2.98134 3.05736 3.10268 3.13010 3.13965 3.14147 3.17075 3.19867 3.24038 3.25549 3.28739 3.29104 3.31414 3.32770 3.34846 3.35536 3.36343 3.38786 3.39252 3.40191 3.41717 3.43212 3.44856 3.45443 3.46016 3.46831 3.47487 3.49433 3.49697 3.51205 3.52987 3.61347 3.64881 3.67969 3.70470 3.73592 3.74402 3.75182 3.81310 3.83872 3.98781 3.99796 4.00244 4.00763 4.01294 4.08799 4.08826 4.13681 4.14584 4.16255 4.23436 4.24260 4.27693 4.29122 4.29691 4.31464 4.32663 4.35440 4.39705 4.60402 4.60859 4.61938 4.62323 4.65151 4.65428 4.68332 4.70213 4.71013 4.71608 4.72961 4.75133 4.75601 4.75986 4.78292 4.79504 4.81407 4.82307 4.83687 4.87852 4.91017 4.92615 4.93218 4.95869 4.99374 5.03092 5.03989 5.06297 5.07108 5.07789 5.08543 5.09233 5.10436 5.11376 5.12826 5.13680 5.14210 5.16240 5.17734 5.20484 5.21795 5.23811 5.25588 5.27352 5.27678 5.28806 5.30662 5.32000 5.32899 5.36728 5.37809 5.39019 5.42477 5.43178 5.44286 5.44958 5.45345 5.47250 5.50426 5.51468 5.52518 5.53029 5.57004 5.57781 5.58793 5.61145 5.64845 5.65883 5.68361 5.70145 5.74485 5.75516 5.75790 5.76533 5.77213 5.78522 5.80641 5.85435 5.92926 6.09117 6.40201 6.47666 6.50551 6.51748 6.55358 6.59645 6.64060 6.64770 6.64922 6.66593 6.68349 6.72073 6.73283 6.74878 6.77591 6.77725 6.86585 6.88764 6.91395 6.94223 6.94802 6.96239 6.98177 6.98874 7.01128 7.01478 7.02209 7.04117 7.04413 7.07721 7.12290 7.14162 7.19278 7.22616 7.34036 7.36792 7.41925 7.45449 7.47236 7.65167 8.03598 8.04970 14.33831 14.34261 14.34899 14.37139 14.37971 14.38750 14.39072 14.40862 14.41306 14.42531 14.43256 14.43747 14.45166 14.45441 14.45985 14.46539 14.48114 14.58087 14.65000 14.65267 14.65571 14.65813 14.69592 14.79520 14.92738 15.03282 15.04257 15.06127 15.06790 15.07131 16.02243 19.33322 19.35644 19.37116 19.37471 19.38129 19.38922 19.40547 19.42914 19.45548 19.49841 19.52898 19.57927 19.58626 19.63265 19.65326 49.97866 49.98523 49.98754 50.00227 50.04718 50.10716 66.98604 67.06534 67.08070 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 B F F F O H H H H H O H O H H H O H O H O H 1.228200 -0.416790 -0.469800 -0.449760 -1.087678 0.578763 0.660335 0.361221 0.349142 0.233132 -0.744070 0.370708 -0.691802 0.241108 0.380202 0.442835 -0.600541 0.237750 -0.603643 0.235481 -0.586267 0.331476 -0.00000 -0.7172 2.3645 0.9872 2.6608 -49.9145 -60.4855 -56.1636 -6.2671 3.8369 3.1912 5.6067 -4.9643 -0.6424 -6.2671 3.8369 3.1912 27.2272 15.6922 -0.8459 9.8487 -7.2489 17.3317 -35.8010 13.5018 21.1999 2.5553 -1449.6065 -536.4124 -379.7589 -142.0496 0.7047 18.1158 60.7808 43.4747 2.0784 -362.4011 -300.8619 -141.6536 -25.0142 26.6854 -14.9117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-099 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.592686 RMSD=2.793e-09 Dipole=-0.7870759,-0.6030876,0.3356657 Quadrupole=-1.9230635,4.9282021,-3.0051386,-2.9849388,-3.1876294,-3.6757447 PG=C01 [X(B1F3H12O6)] 0 0.5655366521 0.4559591588 0.4826056405 0 1.6840586355 0.0619535929 1.2197137813 0 -0.5995877007 0.2996442602 1.270206757 0 0.6670187908 1.7684530715 0.0245109109 0 0.4676642646 -0.439118817 -0.7274859335 0 0.513391199 -1.4251461771 -0.5268606289 0 -0.3252261767 -0.205140067 -1.3772010827 0 0.1371730092 2.6360090833 -1.5648430841 0 -2.326755429 0.5172889788 0.6238765337 0 0.7964546713 -2.3793479437 3.2230502288 0 -1.4311397753 0.2411507512 -2.197706887 0 -2.1896724059 0.3376092871 -1.5844829563 0 0.5833203713 -2.9433009325 -0.0461700215 0 1.1856187439 -3.5456102231 -0.4932394126 0 -1.1950070478 1.150432894 -2.4794777926 0 0.852173403 -2.9190789623 0.9023810592 0 -3.0541374888 0.5693107052 -0.018539777 0 -3.7753512366 0.0435812672 0.3385681827 0 -0.3174755933 2.7270657958 -2.4174465497 0 -0.6965584 3.6104315301 -2.4320144665 0 1.3899209463 -2.3872033436 2.4659542818 0 1.5915280343 -1.4555711487 2.2732569402