Gaussian 16 GINC-CIBELES05 LAMSABHI Optimization acidity/ CONF20 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9885,.7915,-.0255;-1.4574,-.465,.4294;-.4229,.6222,-1.3009;-2.1217,1.6373,-.1469;.0068,1.36,.8431;-.376,1.6687,1.6704;1.3066,.2285,1.5087;-4.2978,-.5267,.6323;2.7572,-.7516,-1.3055;.8697,-2.5632,.2574;1.3015,-2.1703,-.5294;3.8216,.0687,-.1375;3.7033,.9976,-.3578;-.0023,-2.1537,.2691;3.2087,-.0827,.6195;-4.669,.3314,.414;-3.8938,.8561,.1842;1.9655,-.4377,1.7853;1.63,-1.2594,1.379;2.0873,-1.2147,-1.8535;1.3722,-.5749,-1.9349; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141458/Gau-32513.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141458/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF20 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 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 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 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 (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 4 5 5 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 17 6 7 18 16 12 20 11 14 19 20 13 15 18 17 19 21 1.4161 1.4054 1.4192 1.4382 1.9647 0.9624 1.8473 0.977 0.9602 1.7804 0.9816 0.9797 0.9634 1.8804 1.8122 0.9619 0.9857 1.7409 0.9639 0.9762 0.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 11 11 14 9 9 13 8 7 7 15 9 9 11 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 18 18 18 20 20 20 3 4 5 4 5 5 17 6 7 7 14 19 19 13 15 15 17 15 19 19 11 21 21 108.5358 106.9694 112.6984 108.3919 108.4911 111.6318 117.9554 111.7578 117.5431 99.5895 103.7803 91.3002 93.674 102.7737 93.5154 104.3443 103.2815 98.7961 102.9579 97.9506 97.8626 103.917 95.1673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 12 10 12 4 10 5 12 10 12 4 10 7 9 11 15 17 19 7 9 11 15 17 19 18 20 20 18 16 18 18 20 20 18 16 18 9 1 1 3 14 1 9 1 1 3 14 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.6991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.1354 173.5226 173.1112 169.5425 168.6113 184.5427 184.6833 174.7158 175.3364 176.7367 187.8991 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 3 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 14 14 19 19 9 9 13 13 13 13 15 15 1 1 1 1 1 1 1 1 1 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 4 4 4 5 5 5 5 5 5 16 18 18 18 18 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 17 17 17 6 7 6 7 6 7 8 15 19 15 19 7 15 7 15 9 21 9 21 7 19 7 19 11 21 11 21 -4.4003 112.4538 -128.1128 -71.8921 42.3405 167.8942 -77.8732 48.5195 162.7521 1.5944 97.0173 -2.4583 -142.1456 118.3787 78.4068 -20.8408 -25.3324 -124.58 113.569 9.1715 20.5191 -83.8784 -74.1325 29.7778 28.6318 132.5421 -128.8016 -32.7161 -23.8378 72.2477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 638.4314187559 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.40D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 31 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00148 0.00211 0.00365 0.00476 0.00547 0.00688 0.00902 0.01110 0.01368 0.01424 0.01631 0.01931 0.02070 0.02900 0.03120 0.03394 0.04126 0.04705 0.05251 0.05423 0.05997 0.06199 0.06404 0.06839 0.07273 0.07596 0.07842 0.08104 0.08994 0.09337 0.10086 0.10213 0.11901 0.12577 0.14324 0.16104 0.17783 0.21374 0.23743 0.27330 0.30644 0.39857 0.43097 0.47245 0.47995 0.50309 0.50814 0.52070 0.52879 0.54566 0.54922 0.55063 0.55350 0.55592 0.75165 1.40043 -3.91060447e-06 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 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.71177 2.68872 2.70881 2.70714 3.49941 1.82233 3.44713 1.85390 1.82303 3.44803 1.85436 1.85261 1.83493 3.59223 3.52453 1.82361 1.86431 3.35327 1.83564 1.84853 1.83436 1.88320 1.85720 1.97233 1.88874 1.90111 1.95808 2.06213 1.94457 1.99836 1.81288 1.80009 1.59168 1.57519 1.91255 1.61748 1.83574 1.82040 1.78512 1.79615 1.71601 1.71550 1.81633 1.59386 3.08901 3.03339 2.91366 3.04562 3.21323 2.88244 3.22719 3.26482 3.05734 2.99772 3.13373 3.26823 -0.08731 1.93267 -2.25266 -1.22951 0.82120 2.96092 -1.27155 0.87026 2.92098 0.03519 1.52456 -0.23364 -2.64341 1.88158 1.44710 -0.34492 -0.35584 -2.14785 1.97097 0.15859 0.40469 -1.40769 -1.17584 0.64592 0.73785 2.55961 -2.42829 -0.82353 -0.57620 1.02856 0.00014 -0.00001 -0.00006 0.00010 -0.00004 0.00000 -0.00000 -0.00002 0.00004 0.00002 0.00005 -0.00001 0.00003 -0.00001 0.00003 0.00005 0.00003 0.00001 0.00007 -0.00001 0.00001 0.00001 0.00003 -0.00007 -0.00000 0.00001 0.00003 -0.00007 -0.00001 0.00007 -0.00003 0.00003 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00001 0.00000 -0.00004 0.00001 -0.00000 0.00003 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00005 -0.00001 0.00002 -0.00005 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00004 0.00004 -0.00002 -0.00006 -0.00022 -0.00000 0.00008 -0.00000 -0.00000 0.00017 -0.00002 -0.00000 -0.00001 -0.00006 0.00001 -0.00000 -0.00001 0.00011 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00024 0.00002 -0.00005 -0.00007 0.00002 0.00006 -0.00007 -0.00018 -0.00006 -0.00002 0.00002 -0.00012 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00007 0.00001 0.00004 -0.00007 0.00034 0.00003 0.00008 -0.00014 -0.00013 0.00005 0.00007 -0.00004 0.00022 0.00018 0.00019 0.00009 -0.00003 0.00010 -0.00002 0.00011 -0.00001 -0.00004 0.00031 0.00033 0.00024 0.00025 -0.00019 -0.00007 -0.00021 -0.00009 -0.00006 -0.00006 0.00001 0.00001 -0.00009 -0.00008 -0.00031 -0.00030 0.00013 0.00012 0.00008 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00002 -0.00006 -0.00022 -0.00000 0.00008 -0.00000 -0.00000 0.00017 -0.00002 -0.00000 -0.00001 -0.00006 0.00001 -0.00000 -0.00001 0.00011 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00024 0.00002 -0.00005 -0.00007 0.00002 0.00006 -0.00007 -0.00018 -0.00006 -0.00002 0.00002 -0.00012 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00007 0.00001 0.00004 -0.00007 0.00034 0.00003 0.00008 -0.00014 -0.00013 0.00005 0.00007 -0.00004 0.00022 0.00018 0.00019 0.00009 -0.00003 0.00010 -0.00002 0.00011 -0.00001 -0.00004 0.00031 0.00033 0.00024 0.00025 -0.00019 -0.00007 -0.00021 -0.00009 -0.00006 -0.00006 0.00001 0.00001 -0.00009 -0.00008 -0.00031 -0.00030 0.00013 0.00012 0.00008 0.00006 2.71181 2.68876 2.70879 2.70709 3.49919 1.82233 3.44721 1.85390 1.82303 3.44820 1.85434 1.85261 1.83492 3.59218 3.52454 1.82361 1.86430 3.35338 1.83565 1.84853 1.83435 1.88318 1.85719 1.97235 1.88871 1.90112 1.95811 2.06189 1.94459 1.99831 1.81280 1.80012 1.59175 1.57512 1.91237 1.61742 1.83572 1.82041 1.78500 1.79618 1.71601 1.71549 1.81633 1.59383 3.08907 3.03340 2.91369 3.04555 3.21358 2.88247 3.22728 3.26468 3.05721 2.99777 3.13381 3.26819 -0.08709 1.93285 -2.25247 -1.22943 0.82117 2.96102 -1.27157 0.87037 2.92097 0.03516 1.52487 -0.23332 -2.64316 1.88183 1.44691 -0.34499 -0.35605 -2.14795 1.97091 0.15853 0.40470 -1.40768 -1.17593 0.64584 0.73754 2.55931 -2.42815 -0.82341 -0.57612 1.02862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000033 0.001172 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.126128e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 4 5 5 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 17 6 7 18 16 12 20 11 14 19 20 13 15 18 17 19 21 1.435 1.4228 1.4334 1.4326 1.8518 0.9643 1.8241 0.981 0.9647 1.8246 0.9813 0.9804 0.971 1.9009 1.8651 0.965 0.9866 1.7745 0.9714 0.9782 0.9707 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 4 1 1 1 6 11 11 14 9 9 13 8 7 7 15 9 9 11 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 18 18 18 20 20 20 3 4 5 4 5 5 17 6 7 7 14 19 19 13 15 15 17 15 19 19 11 21 21 107.8997 106.4099 113.0059 108.2166 108.9255 112.1898 118.1512 111.4159 114.4978 103.8703 103.1377 91.1968 90.2517 109.5809 92.6748 105.18 104.301 102.2798 102.9121 98.3202 98.2912 104.0681 91.3217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 12 10 12 4 10 5 12 10 12 4 7 9 11 15 17 19 7 9 11 15 17 18 20 20 18 16 18 18 20 20 18 16 9 1 1 3 14 1 9 1 1 3 14 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.8004 166.9402 174.5012 184.1046 165.1516 184.9046 187.0605 175.173 171.7569 179.5497 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 3 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 14 14 19 19 9 9 13 13 13 13 15 1 1 1 1 1 1 1 1 1 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 4 4 4 5 5 5 5 5 5 16 18 18 18 18 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 17 17 17 6 7 6 7 6 7 8 15 19 15 19 7 15 7 15 9 21 9 21 7 19 7 19 11 21 11 -5.0026 110.7337 -129.0677 -70.446 47.0512 169.6483 -72.8545 49.8624 167.3596 2.0164 87.3507 -13.3867 -151.456 107.8066 82.9127 -19.7622 -20.3879 -123.0629 112.9283 9.0865 23.1868 -80.6549 -67.3705 37.0085 42.2759 146.6549 -139.1305 -47.1847 -33.0138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194323113 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9885,.7915,-.0255;-1.4574,-.465,.4294;-.4229,.6222,-1.3009;-2.1217,1.6373,-.1469;.0068,1.36,.8431;-.3759,1.6687,1.6704;1.3066,.2285,1.5087;-4.2978,-.5267,.6323;2.7572,-.7516,-1.3055;.8696,-2.5632,.2574;1.3015,-2.1703,-.5294;3.8216,.0687,-.1375;3.7033,.9976,-.3578;-.0023,-2.1537,.2691;3.2087,-.0827,.6195;-4.669,.3314,.414;-3.8938,.8561,.1842;1.9655,-.4377,1.7854;1.63,-1.2594,1.379;2.0873,-1.2147,-1.8535;1.3722,-.5749,-1.9349; 0.000000 1.416141 0.000000 1.405446 2.290450 0.000000 1.419210 2.278767 2.290874 0.000000 1.438208 2.376078 2.307786 2.363785 0.000000 2.005185 2.694824 3.150553 2.520115 0.962387 0.000000 2.817471 3.047227 3.322626 4.059362 1.847318 2.220609 0.000000 3.622366 2.848236 4.480196 3.166328 4.704656 4.612811 5.722511 0.000000 4.248471 4.566714 3.464108 5.554463 4.079137 4.952732 3.314214 7.319691 0.000000 3.845334 3.138065 3.774344 5.172568 4.059410 4.632116 3.090319 5.566854 3.047520 0.000000 3.777569 3.382163 3.371447 5.134388 4.002829 4.731824 3.147659 5.949999 2.175806 0.979743 0.000000 4.865392 5.336122 4.435709 6.146769 4.145027 4.842254 3.010063 8.177466 1.780437 3.974500 3.393736 0.000000 4.708092 5.421429 4.249224 5.863793 3.903512 4.604797 3.133578 8.204934 2.202855 4.592045 3.979100 0.961916 0.000000 3.119884 2.234974 3.216748 4.363102 3.560322 4.088280 2.987448 4.607624 3.472737 0.963361 1.528924 4.441448 4.904582 0.000000 4.335543 4.685642 4.168133 5.653189 3.518994 4.125692 2.122627 7.519610 2.087264 3.428584 3.052112 0.985651 1.538368 3.837000 0.000000 3.735097 3.308897 4.588591 2.917009 4.806853 4.668763 6.075932 0.960190 7.699221 6.251424 6.541838 8.512559 8.434181 5.289190 7.891296 0.000000 2.913526 2.782288 3.782517 1.964735 3.987816 3.904344 5.402937 1.508766 7.002789 5.864072 6.054687 7.762100 7.617699 4.920385 7.177468 0.963923 0.000000 3.676485 3.681872 4.043887 4.974366 2.820641 3.151581 0.977032 6.369174 3.205982 2.837832 2.966605 2.720029 3.110108 3.019322 1.740904 6.818338 6.210399 0.000000 3.610437 3.326422 3.864778 4.979356 3.127778 3.561210 1.528157 6.019351 2.955440 1.880392 2.139948 2.977664 3.522603 2.167047 2.110407 6.568078 6.034472 0.976185 0.000000 4.102075 4.282404 3.159214 5.363015 4.269536 5.176770 3.741160 6.886368 0.981573 2.785157 1.812176 2.756682 3.121269 3.123062 2.941833 7.292488 6.649379 3.722843 3.264941 0.000000 3.329487 3.688977 2.248800 4.505279 3.650350 4.592091 3.536625 6.224234 1.531551 3.002015 2.127389 3.105558 3.223960 3.039621 3.184324 6.544822 5.853940 3.769754 3.393621 0.963039 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1291,-.5565,.2175;-1.3245,.69,-.4257;-.4648,-.3315,1.4354;-2.4164,-1.083,.5001;-.3438,-1.4695,-.5686;-.8356,-1.8025,-1.3259;1.1383,-.7915,-1.4383;-4.0823,1.3866,-.5732;2.9396,.2392,1.1457;1.4269,2.1825,-.6495;1.8035,1.8244,.1811;3.7167,-.9776,.1038;3.4024,-1.8074,.4752;.4853,1.9929,-.575;3.1107,-.8041,-.654;-4.6263,.6838,-.2097;-3.9793,.033,.0853;1.9145,-.3496,-1.8343;1.8006,.5803,-1.56;2.4273,.9254,1.6256;1.5909,.4921,1.8259; 1.3564930 0.4375050 0.4245613 -24.63542 -24.63381 -24.63143 -19.12066 -19.11985 -19.11893 -19.11813 -19.11297 -19.10633 -6.83950 -1.19138 -1.14711 -1.14359 -1.02231 -1.01133 -1.00862 -1.00675 -0.99629 -0.98923 -0.56566 -0.53194 -0.52889 -0.52650 -0.52372 -0.51972 -0.51746 -0.49233 -0.48790 -0.42963 -0.41685 -0.41221 -0.40970 -0.40529 -0.39715 -0.39621 -0.39143 -0.37954 -0.37580 -0.36178 -0.34745 -0.32128 -0.32067 -0.32060 -0.31681 -0.31224 -0.30796 -0.00308 0.01982 0.02987 0.03493 0.06738 0.08634 0.08982 0.10710 0.11500 0.12184 0.12994 0.13926 0.14349 0.15084 0.15836 0.17017 0.17196 0.17458 0.17808 0.18555 0.18666 0.19049 0.20238 0.20567 0.20825 0.22161 0.22676 0.24633 0.25080 0.25861 0.26276 0.27123 0.27209 0.27511 0.28067 0.28208 0.28586 0.29460 0.31070 0.31280 0.32916 0.33399 0.35288 0.36529 0.37217 0.39931 0.40920 0.42197 0.43979 0.45693 0.47260 0.47936 0.49686 0.51184 0.51754 0.52962 0.53865 0.54508 0.55728 0.56099 0.57472 0.58497 0.59862 0.61327 0.62081 0.64109 0.65534 0.66284 0.68322 0.76986 0.95068 0.96085 0.96410 0.97669 0.98484 0.99072 0.99333 0.99987 1.01556 1.02507 1.03214 1.04365 1.05792 1.07049 1.08040 1.08848 1.10182 1.12863 1.13668 1.17066 1.21520 1.22561 1.24204 1.27040 1.29352 1.29828 1.31496 1.32478 1.33166 1.34859 1.36016 1.36486 1.37418 1.38051 1.39378 1.41215 1.41641 1.42151 1.43112 1.44612 1.44819 1.46217 1.47052 1.47489 1.49357 1.50697 1.51375 1.53966 1.59150 1.60694 1.61165 1.64456 1.65627 1.67357 1.71676 1.73718 1.74227 1.76960 1.78873 1.82710 1.97129 2.02022 2.04113 2.05495 2.06707 2.08876 2.11276 2.15621 2.20532 2.23125 2.27262 2.31071 2.34067 2.35795 2.38438 2.41958 2.46559 2.50080 2.64248 2.65818 2.66280 2.69012 2.69266 2.73125 2.74302 2.76211 2.77155 2.81360 3.07481 3.08301 3.10610 3.10783 3.12233 3.13073 3.14315 3.14626 3.15164 3.16028 3.17293 3.21876 3.24388 3.31594 3.33495 3.35427 3.35523 3.37694 3.52744 3.67834 3.68168 3.70723 3.75271 3.78192 3.79993 3.80405 3.81806 3.82911 3.84339 3.85331 3.87107 3.88578 3.90046 3.91516 3.91984 3.92910 3.95404 3.96929 3.98753 4.11522 4.23701 4.26314 4.36996 4.65955 4.67150 4.93851 5.01666 5.03013 5.04237 5.07821 5.08983 5.30936 5.35038 5.35988 5.40289 5.43925 5.47835 5.57393 5.63513 5.67048 5.69774 5.71299 5.76698 6.30119 6.32716 6.36228 6.39066 6.42592 6.48656 6.49901 6.58030 6.63709 14.58019 49.87594 49.89379 49.91277 49.92671 49.94000 49.97094 66.83350 66.84666 66.86133 1-A. 0.9571 -2.7361 -1.0077 3.0688 -124.1629 -69.5365 -74.4560 -8.9773 7.3941 0.2991 -34.7777 19.8486 14.9292 -8.9773 7.3941 0.2991 83.6359 -29.0314 5.9614 -16.9229 -22.2540 0.6484 -27.8572 -10.0198 -1.4855 -12.5914 -3731.2564 -565.0803 -492.2130 71.5337 -9.1649 -97.6434 14.8998 20.3286 -14.3827 -464.0692 -526.2228 -158.6024 -54.3270 32.9049 -17.5552 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9119,.779,.0613;-1.3242,-.5403,.4468;-.2728,.6845,-1.2064;-2.1112,1.5479,-.0977;-.0053,1.3775,.9952;-.4495,1.6063,1.82;1.3635,.2929,1.5219;-4.4483,-.6411,.3781;2.5963,-.7208,-1.3962;.7622,-2.492,.3698;1.1779,-2.159,-.4532;3.8722,-.033,-.2879;3.9832,.9086,-.4676;-.0512,-1.9657,.4348;3.2786,-.0776,.4989;-4.62,.2819,.1563;-3.7364,.6765,.0708;2.0571,-.3608,1.7544;1.6912,-1.1998,1.4093;1.8322,-1.1249,-1.8607;1.1177,-.4777,-1.7469; 0.000000 1.435008 0.000000 1.422809 2.310562 0.000000 1.433439 2.297005 2.313931 0.000000 1.432557 2.391304 2.323526 2.378670 0.000000 1.997752 2.694125 3.168561 2.538087 0.964338 0.000000 2.747158 3.012250 3.205360 4.033768 1.824142 2.258503 0.000000 3.824068 3.126459 4.658600 3.237319 4.918953 4.808324 5.996449 0.000000 4.084228 4.335848 3.200419 5.384544 4.109724 5.003575 3.326008 7.265020 0.000000 3.687482 2.858036 3.694069 4.979534 3.994209 4.512996 3.073176 5.529481 3.101592 0.000000 3.642025 3.113084 3.279915 4.968513 4.000659 4.689715 3.153910 5.886414 2.229208 0.980361 0.000000 4.865042 5.272555 4.305759 6.191621 4.320980 5.080115 3.110484 8.369222 1.824621 4.018884 3.436010 0.000000 4.925289 5.577129 4.325485 6.138995 4.274102 5.036770 3.346678 8.614367 2.332532 4.758208 4.156925 0.965014 0.000000 2.900665 1.911169 3.125095 4.107601 3.390217 3.851814 2.878258 4.592621 3.451280 0.971001 1.528622 4.432903 5.035130 0.000000 4.299526 4.626375 4.012706 5.661144 3.626044 4.298848 2.202659 7.748426 2.114364 3.489798 3.106723 0.986550 1.550200 3.828459 0.000000 3.742451 3.409136 4.573462 2.821537 4.816543 4.681251 6.137289 0.964708 7.449136 6.058697 6.320242 8.509575 8.648492 5.099291 7.914206 0.000000 2.826425 2.727735 3.691589 1.851807 3.907340 3.837694 5.316182 1.528790 6.648870 5.510555 5.697866 7.650030 7.741873 4.549100 7.068471 0.971381 0.000000 3.602860 3.629786 3.909925 4.944471 2.802093 3.186962 0.981043 6.655303 3.216589 2.852370 2.979943 2.751909 3.202917 2.960103 1.774475 6.895647 6.121708 0.000000 3.536847 3.233353 3.774940 4.927418 3.113295 3.553262 1.532385 6.250593 2.986490 1.900928 2.156960 2.999711 3.636094 2.138361 2.146623 6.602805 5.896764 0.978200 0.000000 3.853398 3.953378 2.851826 5.079555 4.218333 5.119815 3.697492 6.685095 0.981284 2.826531 1.865102 2.797765 3.271477 3.085986 2.959167 6.904864 6.163165 3.701807 3.273890 0.000000 2.994681 3.283208 1.891131 4.153145 3.495978 4.418315 3.367334 5.960119 1.538912 2.943583 2.122353 3.148551 3.430620 2.887978 3.142153 6.092625 5.310249 3.627003 3.288163 0.970700 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.058,-.586,.1787;-1.2061,.648,-.5385;-.3603,-.3084,1.3872;-2.382,-1.0203,.5152;-.334,-1.5785,-.5583;-.8501,-1.911,-1.3019;1.2051,-.975,-1.3293;-4.237,1.4152,-.5371;2.7418,.4656,1.2448;1.2383,2.0733,-.9404;1.6111,1.881,-.0542;3.8012,-.7329,.3669;3.7237,-1.5995,.7843;.3321,1.7302,-.8778;3.1969,-.7664,-.4122;-4.5853,.6361,-.0874;-3.7989,.1002,.1078;2.0079,-.5623,-1.7135;1.8372,.3943,-1.6006;2.0974,1.1252,1.5801;1.261,.6349,1.6278; 1.3764637 0.4511805 0.4386460 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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.50D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 3.76559901e-01 -1.07645909e+00 -3.96478964e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.004559810 0.002461727 0.003740804 -0.001449177 -0.009440409 0.002791262 0.005419048 -0.002796997 -0.008914012 -0.009240982 0.005776785 -0.000337864 0.004043279 0.000753868 0.002080223 -0.001317160 0.000473569 0.001041367 -0.002867351 0.002291705 -0.001290291 0.001184598 -0.004897227 0.001309009 0.001885871 0.000774976 0.000892137 0.001732130 -0.002214516 0.002003996 0.001396851 0.000342295 -0.002098249 0.001883639 -0.002042921 -0.000651359 0.000681249 0.003525747 -0.001075668 -0.004950031 0.002545293 0.000526845 -0.000828284 -0.000298001 0.001481554 -0.005305447 0.001551689 -0.000105400 0.005785367 0.003525807 -0.001368213 0.002001948 0.000007664 0.002261536 -0.000774278 -0.002417543 -0.000483949 0.000840129 -0.003219558 -0.001266339 -0.004681207 0.003296048 -0.000537390 0.009440409 0.003240535 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.142620351787 -783.142670938905 -0.000050587117 -783.142671296980 -0.000000358076 -783.142671398161 -0.000000101180 -783.142671417990 -0.000000019829 -783.142671418078 -0.000000000089 -783.142671418138 -0.000000000059 -783.142671418 7 7.806442274837e+02 -3.160169336389e+03 9.523891591959e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT11631.100S Wed Jun 28 08:59:22 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.025412 -0.492179 -0.489018 -0.499322 -0.815935 0.317583 0.412489 0.311908 0.422102 -0.728354 0.394581 -0.738820 0.308894 0.317883 0.416757 -0.668431 0.343550 -0.803425 0.380006 -0.739429 0.323746 -1.00000 -24.64245 -24.64149 -24.63894 -19.12008 -19.11948 -19.11547 -19.11490 -19.11266 -19.11241 -6.85088 -1.19435 -1.15266 -1.14845 -1.01770 -1.00712 -1.00563 -1.00505 -0.99750 -0.98902 -0.57305 -0.53301 -0.53068 -0.52998 -0.52307 -0.51803 -0.51287 -0.49332 -0.49054 -0.43337 -0.42014 -0.41784 -0.41043 -0.40586 -0.39544 -0.39499 -0.39020 -0.38326 -0.37770 -0.36723 -0.35369 -0.32083 -0.31901 -0.31862 -0.31476 -0.31255 -0.31122 -0.00213 0.02070 0.03100 0.03602 0.06741 0.08778 0.09292 0.11052 0.11214 0.12424 0.13277 0.13945 0.14554 0.14945 0.15939 0.17172 0.17446 0.17668 0.18176 0.18394 0.19067 0.19482 0.20045 0.20227 0.21229 0.21956 0.22783 0.24459 0.24861 0.25690 0.26159 0.26356 0.26977 0.27720 0.28078 0.28539 0.28839 0.29530 0.30895 0.31221 0.31661 0.32838 0.35096 0.36070 0.36573 0.38713 0.40209 0.40311 0.43550 0.45846 0.47606 0.49002 0.50214 0.50645 0.52369 0.52722 0.53661 0.54422 0.54801 0.56941 0.56988 0.58526 0.59254 0.61699 0.63886 0.64323 0.66219 0.66452 0.68051 0.77015 0.95446 0.96088 0.96433 0.97432 0.97859 0.99731 1.00339 1.00434 1.02139 1.02998 1.03939 1.05121 1.06282 1.07169 1.07867 1.09611 1.10448 1.12924 1.13677 1.17043 1.22598 1.23903 1.24509 1.26524 1.28202 1.30162 1.31238 1.32667 1.32793 1.34701 1.36050 1.36305 1.36877 1.37099 1.39035 1.39866 1.40675 1.41537 1.42426 1.43832 1.44201 1.45260 1.45906 1.48166 1.49207 1.50975 1.51319 1.54425 1.58110 1.58389 1.61096 1.64356 1.65483 1.67744 1.72120 1.73424 1.75538 1.76587 1.78864 1.82856 1.92994 1.99911 2.04269 2.05530 2.06811 2.10270 2.17378 2.20544 2.22864 2.25266 2.28181 2.31287 2.35794 2.36369 2.38855 2.43450 2.46768 2.48045 2.60509 2.64401 2.65535 2.68714 2.69022 2.70697 2.74407 2.75510 2.76628 2.82194 3.07307 3.08506 3.09728 3.09835 3.11927 3.12890 3.14214 3.14341 3.15704 3.16226 3.17166 3.20605 3.24025 3.31150 3.33429 3.33717 3.35291 3.38294 3.51997 3.67624 3.69412 3.70403 3.75454 3.77974 3.79883 3.80281 3.81473 3.83669 3.84674 3.85007 3.86231 3.88229 3.90339 3.91023 3.93119 3.93523 3.94229 3.95412 3.97678 4.09636 4.20684 4.23303 4.35106 4.64712 4.66238 4.93979 5.01873 5.02340 5.04536 5.07836 5.08642 5.30657 5.33958 5.34323 5.39501 5.44368 5.47458 5.56501 5.64232 5.66295 5.69901 5.70938 5.75451 6.29896 6.32996 6.37876 6.38800 6.43212 6.49801 6.52166 6.62358 6.67718 14.54974 49.88156 49.88504 49.90911 49.92224 49.93605 49.96192 66.82773 66.84034 66.86118 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 B F F F O H H H H O H O H H H O H O H O H 1.001880 -0.489065 -0.484591 -0.470798 -0.788541 0.324199 0.416675 0.312889 0.415677 -0.725837 0.376829 -0.747430 0.315636 0.321342 0.414950 -0.691336 0.351585 -0.799353 0.366663 -0.755590 0.334217 -1.00000 3.70595403e-01 -1.23095651e+00 -6.07156525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9420 -3.1288 -1.5432 3.6136 -118.2216 -70.0154 -74.8697 -11.8560 10.1493 -0.5850 -30.5193 17.6868 12.8325 -11.8560 10.1493 -0.5850 92.3646 -28.9956 1.9714 -16.9332 -17.0400 -6.0082 -26.6509 -13.5890 0.3304 -13.6953 -3521.9434 -557.3130 -484.6185 -45.9040 74.6439 -89.3894 18.9757 24.2462 -19.8810 -405.0555 -494.5403 -168.0290 -71.5409 39.9708 -20.2835 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1426714 4.639E-9 5.214E-5 -17.3140914,7.3855639,9.9285275,16.8590896,-3.5866055,0.8247808 C01 [X(B1F3H11O6)] 0.6126578 0.9297916 0.8839525 -0.000138582 0.000173411 -0.000165400 -0.000009617 -0.000132429 0.000066837 -0.000002329 -0.000001304 0.000011246 0.000022373 -0.000025095 -0.000018226 0.000073210 -0.000049268 0.000062671 0.000010781 0.000020635 0.000000660 -0.000010305 -0.000007888 0.000051785 0.000003185 -0.000034509 0.000009373 0.000016364 -0.000025318 0.000049266 0.000005143 0.000009979 -0.000052755 0.000025591 -0.000019600 0.000056358 0.000052435 -0.000045252 0.000009972 -0.000008156 0.000045579 -0.000028551 -0.000024834 0.000008528 0.000046763 0.000011631 -0.000019129 0.000037473 -0.000062740 0.000006629 0.000011599 0.000101932 0.000043019 -0.000013354 -0.000016989 0.000038956 -0.000070913 -0.000012757 0.000009499 0.000016614 -0.000013609 0.000014391 -0.000080929 -0.000022727 -0.000010834 -0.000000488 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9119,.779,.0613;-1.3242,-.5403,.4468;-.2728,.6845,-1.2064;-2.1112,1.5479,-.0977;-.0053,1.3775,.9952;-.4495,1.6063,1.82;1.3635,.2929,1.5219;-4.4483,-.6411,.3781;2.5963,-.7208,-1.3962;.7622,-2.492,.3698;1.1779,-2.159,-.4532;3.8722,-.033,-.2879;3.9832,.9086,-.4676;-.0512,-1.9657,.4348;3.2786,-.0776,.4989;-4.62,.2819,.1563;-3.7364,.6765,.0708;2.0571,-.3608,1.7544;1.6912,-1.1998,1.4093;1.8322,-1.1249,-1.8607;1.1177,-.4777,-1.7469; Gaussian 16 GINC-CIBELES05 LAMSABHI Optimization acidity/ CONF20 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9119,.779,.0613;-1.3242,-.5403,.4468;-.2728,.6845,-1.2064;-2.1112,1.5479,-.0977;-.0053,1.3775,.9952;-.4495,1.6063,1.82;1.3635,.2929,1.5219;-4.4483,-.6411,.3781;2.5963,-.7208,-1.3962;.7622,-2.492,.3698;1.1779,-2.159,-.4532;3.8722,-.033,-.2879;3.9832,.9086,-.4676;-.0512,-1.9657,.4348;3.2786,-.0776,.4989;-4.62,.2819,.1563;-3.7364,.6765,.0708;2.0571,-.3608,1.7544;1.6912,-1.1998,1.4093;1.8322,-1.1249,-1.8607;1.1177,-.4777,-1.7469; Optimization acidity/ CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 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 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 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 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/acidity/water/CONF20/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 4 5 5 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 17 6 7 18 16 12 20 11 14 19 20 13 15 18 17 19 21 1.435 1.4228 1.4334 1.4326 1.8518 0.9643 1.8241 0.981 0.9647 1.8246 0.9813 0.9804 0.971 1.9009 1.8651 0.965 0.9866 1.7745 0.9714 0.9782 0.9707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 11 11 14 9 9 13 8 7 7 15 9 9 11 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 18 18 18 20 20 20 3 4 5 4 5 5 17 6 7 7 14 19 19 13 15 15 17 15 19 19 11 21 21 107.8997 106.4099 113.0059 108.2166 108.9255 112.1898 118.1512 111.4159 114.4978 103.8703 103.1377 91.1968 90.2517 109.5809 92.6748 105.18 104.301 102.2798 102.9121 98.3202 98.2912 104.0681 91.3217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 12 10 12 4 10 5 12 10 12 4 10 7 9 11 15 17 19 7 9 11 15 17 19 18 20 20 18 16 18 18 20 20 18 16 18 9 1 1 3 14 1 9 1 1 3 14 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.8004 166.9402 174.5012 184.1046 165.1516 184.9046 187.0605 175.173 171.7569 179.5497 187.2558 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 3 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 14 14 19 19 9 9 13 13 13 13 15 15 1 1 1 1 1 1 1 1 1 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 4 4 4 5 5 5 5 5 5 16 18 18 18 18 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 17 17 17 6 7 6 7 6 7 8 15 19 15 19 7 15 7 15 9 21 9 21 7 19 7 19 11 21 11 21 -5.0026 110.7337 -129.0677 -70.446 47.0512 169.6483 -72.8545 49.8624 167.3596 2.0164 87.3507 -13.3867 -151.456 107.8066 82.9127 -19.7622 -20.3879 -123.0629 112.9283 9.0865 23.1868 -80.6549 -67.3705 37.0085 42.2759 146.6549 -139.1305 -47.1847 -33.0138 58.932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00027 0.00061 0.00083 0.00162 0.00269 0.00274 0.00419 0.00491 0.00693 0.00737 0.00751 0.00814 0.00878 0.00919 0.01005 0.01039 0.01126 0.01215 0.01302 0.01440 0.01597 0.01701 0.01738 0.01901 0.02238 0.02321 0.02381 0.03405 0.04002 0.05363 0.06196 0.06491 0.07146 0.07480 0.07651 0.08730 0.13697 0.14514 0.15701 0.17918 0.23100 0.24812 0.25713 0.30392 0.38626 0.43131 0.44608 0.45441 0.46699 0.47061 0.49527 0.49724 0.50648 0.52676 0.52885 0.52917 1.07976 Angle between quadratic step and forces= 80.41 degrees. 1 2 3 4 0.04903218 0.00134704 0.00000104 0.00000000 0.00066335 0.00000544 0.00000543 0.00000543 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 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.71177 2.68872 2.70881 2.70714 3.49941 1.82233 3.44713 1.85390 1.82303 3.44803 1.85436 1.85261 1.83493 3.59223 3.52453 1.82361 1.86431 3.35327 1.83564 1.84853 1.83436 1.88320 1.85720 1.97233 1.88874 1.90111 1.95808 2.06213 1.94457 1.99836 1.81288 1.80009 1.59168 1.57519 1.91255 1.61748 1.83574 1.82040 1.78512 1.79615 1.71601 1.71550 1.81633 1.59386 3.08901 3.03339 2.91366 3.04562 3.21323 2.88244 3.22719 3.26482 3.05734 2.99772 3.13373 3.26823 -0.08731 1.93267 -2.25266 -1.22951 0.82120 2.96092 -1.27155 0.87026 2.92098 0.03519 1.52456 -0.23364 -2.64341 1.88158 1.44710 -0.34492 -0.35584 -2.14785 1.97097 0.15859 0.40469 -1.40769 -1.17584 0.64592 0.73785 2.55961 -2.42829 -0.82353 -0.57620 1.02856 0.00014 -0.00001 -0.00006 0.00010 -0.00004 0.00000 -0.00000 -0.00002 0.00004 0.00002 0.00005 -0.00001 0.00003 -0.00001 0.00003 0.00005 0.00003 0.00001 0.00007 -0.00001 0.00001 0.00001 0.00003 -0.00007 -0.00000 0.00001 0.00003 -0.00007 -0.00001 0.00007 -0.00003 0.00003 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00001 0.00000 -0.00004 0.00001 -0.00000 0.00003 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00005 -0.00001 0.00002 -0.00005 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00088 -0.00005 -0.00089 0.00051 -0.00173 0.00002 -0.00284 0.00006 0.00007 0.00355 -0.00011 -0.00023 0.00009 0.00142 0.00358 0.00011 0.00021 -0.00205 0.00016 -0.00010 0.00006 -0.00041 0.00061 -0.00092 0.00031 0.00063 -0.00019 0.00655 -0.00051 0.00564 -0.00482 0.00106 -0.00516 -0.00003 -0.00565 -0.00604 -0.00019 0.00036 0.00161 -0.00040 0.00434 -0.00003 0.00149 -0.00363 -0.00067 0.00392 0.00184 -0.00582 0.00207 -0.00233 0.00008 -0.00280 -0.00205 0.00152 -0.00613 0.00180 0.05796 0.05794 0.05881 -0.01042 -0.01319 -0.00975 -0.01251 -0.01044 -0.01321 -0.03416 0.02493 0.02026 0.02482 0.02015 -0.00669 -0.00847 -0.00817 -0.00995 0.00198 0.00083 0.00278 0.00163 0.00741 0.00800 -0.00152 -0.00093 -0.00042 -0.00341 -0.00295 -0.00595 0.00088 -0.00005 -0.00089 0.00051 -0.00173 0.00002 -0.00284 0.00006 0.00007 0.00355 -0.00011 -0.00024 0.00009 0.00142 0.00358 0.00011 0.00021 -0.00204 0.00016 -0.00010 0.00006 -0.00041 0.00061 -0.00092 0.00031 0.00063 -0.00019 0.00655 -0.00050 0.00564 -0.00482 0.00105 -0.00517 -0.00002 -0.00567 -0.00603 -0.00021 0.00036 0.00162 -0.00040 0.00434 -0.00003 0.00148 -0.00363 -0.00067 0.00391 0.00183 -0.00581 0.00207 -0.00233 0.00008 -0.00281 -0.00204 0.00153 -0.00613 0.00180 0.05796 0.05794 0.05881 -0.01042 -0.01319 -0.00975 -0.01251 -0.01044 -0.01321 -0.03416 0.02493 0.02026 0.02482 0.02014 -0.00669 -0.00848 -0.00817 -0.00996 0.00198 0.00083 0.00277 0.00162 0.00740 0.00799 -0.00151 -0.00092 -0.00044 -0.00342 -0.00295 -0.00594 2.71266 2.68867 2.70792 2.70765 3.49768 1.82236 3.44429 1.85396 1.82311 3.45158 1.85424 1.85238 1.83501 3.59365 3.52811 1.82373 1.86452 3.35123 1.83581 1.84843 1.83442 1.88279 1.85781 1.97140 1.88905 1.90174 1.95789 2.06867 1.94407 2.00401 1.80806 1.80114 1.58652 1.57517 1.90688 1.61145 1.83553 1.82075 1.78674 1.79575 1.72035 1.71548 1.81781 1.59023 3.08834 3.03730 2.91548 3.03981 3.21530 2.88011 3.22727 3.26201 3.05530 2.99925 3.12760 3.27003 -0.02936 1.99061 -2.19384 -1.23994 0.80801 2.95117 -1.28407 0.85982 2.90777 0.00104 1.54949 -0.21338 -2.61859 1.90173 1.44041 -0.35339 -0.36401 -2.15781 1.97295 0.15942 0.40746 -1.40607 -1.16843 0.65391 0.73634 2.55869 -2.42872 -0.82695 -0.57915 1.02262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000033 0.206691 0.049115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.133511e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 644.0043941402 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0198871384 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.435008 0.000000 1.422809 2.310562 0.000000 1.433439 2.297005 2.313931 0.000000 1.432557 2.391304 2.323526 2.378670 0.000000 1.997752 2.694125 3.168561 2.538087 0.964338 0.000000 2.747158 3.012250 3.205360 4.033768 1.824142 2.258503 0.000000 3.824068 3.126459 4.658600 3.237319 4.918953 4.808324 5.996449 0.000000 4.084228 4.335848 3.200419 5.384544 4.109724 5.003575 3.326008 7.265020 0.000000 3.687482 2.858036 3.694069 4.979534 3.994209 4.512996 3.073176 5.529481 3.101592 0.000000 3.642025 3.113084 3.279915 4.968513 4.000659 4.689715 3.153910 5.886414 2.229208 0.980361 0.000000 4.865042 5.272555 4.305759 6.191621 4.320980 5.080115 3.110484 8.369222 1.824621 4.018884 3.436010 0.000000 4.925289 5.577129 4.325485 6.138995 4.274102 5.036770 3.346678 8.614367 2.332532 4.758208 4.156925 0.965014 0.000000 2.900665 1.911169 3.125095 4.107601 3.390217 3.851814 2.878258 4.592621 3.451280 0.971001 1.528622 4.432903 5.035130 0.000000 4.299526 4.626375 4.012706 5.661144 3.626044 4.298848 2.202659 7.748426 2.114364 3.489798 3.106723 0.986550 1.550200 3.828459 0.000000 3.742451 3.409136 4.573462 2.821537 4.816543 4.681251 6.137289 0.964708 7.449136 6.058697 6.320242 8.509575 8.648492 5.099291 7.914206 0.000000 2.826425 2.727735 3.691589 1.851807 3.907340 3.837694 5.316182 1.528790 6.648870 5.510555 5.697866 7.650030 7.741873 4.549100 7.068471 0.971381 0.000000 3.602860 3.629786 3.909925 4.944471 2.802093 3.186962 0.981043 6.655303 3.216589 2.852370 2.979943 2.751909 3.202917 2.960103 1.774475 6.895647 6.121708 0.000000 3.536847 3.233353 3.774940 4.927418 3.113295 3.553262 1.532385 6.250593 2.986490 1.900928 2.156960 2.999711 3.636094 2.138361 2.146623 6.602805 5.896764 0.978200 0.000000 3.853398 3.953378 2.851826 5.079555 4.218333 5.119815 3.697492 6.685095 0.981284 2.826531 1.865102 2.797765 3.271477 3.085986 2.959167 6.904864 6.163165 3.701807 3.273890 0.000000 2.994681 3.283208 1.891131 4.153145 3.495978 4.418315 3.367334 5.960119 1.538912 2.943583 2.122353 3.148551 3.430620 2.887978 3.142153 6.092625 5.310249 3.627003 3.288163 0.970700 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.058,-.586,.1787;-1.2061,.648,-.5385;-.3603,-.3084,1.3872;-2.382,-1.0203,.5152;-.334,-1.5785,-.5583;-.8501,-1.911,-1.3019;1.2051,-.975,-1.3293;-4.237,1.4152,-.5371;2.7418,.4656,1.2448;1.2383,2.0733,-.9404;1.6111,1.881,-.0542;3.8012,-.7329,.3669;3.7237,-1.5995,.7843;.3321,1.7302,-.8778;3.1969,-.7664,-.4122;-4.5853,.6361,-.0874;-3.7989,.1002,.1078;2.0079,-.5623,-1.7135;1.8372,.3943,-1.6006;2.0974,1.1252,1.5801;1.261,.6349,1.6278; 1.3764637 0.4511805 0.4386460 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= 286 RedAO= T EigKep= 2.50D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142671418131 -783.142671418 1 7.806442376091e+02 -3.160169339545e+03 9.523891522263e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.18D+01 1.17D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.74D+00 1.80D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 2.42D-02 2.18D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 7.73D-05 9.61D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 1.42D-07 4.44D-05. 43 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 1.99D-10 1.52D-06. 5 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.32D-13 5.33D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 2.95D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 366 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.641 -1.531 82.708 1.429 -0.237 81.951 80.423 -0.622 78.082 1.660 -1.152 76.510 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3320.100S Wed Jun 28 09:06:19 2023 -24.64245 -24.64149 -24.63894 -19.12008 -19.11948 -19.11547 -19.11490 -19.11266 -19.11241 -6.85088 -1.19435 -1.15266 -1.14845 -1.01770 -1.00712 -1.00563 -1.00505 -0.99750 -0.98902 -0.57305 -0.53301 -0.53068 -0.52998 -0.52307 -0.51803 -0.51287 -0.49332 -0.49054 -0.43337 -0.42014 -0.41784 -0.41043 -0.40586 -0.39544 -0.39499 -0.39020 -0.38326 -0.37770 -0.36723 -0.35369 -0.32083 -0.31901 -0.31862 -0.31476 -0.31255 -0.31122 -0.00213 0.02070 0.03100 0.03602 0.06741 0.08778 0.09292 0.11052 0.11214 0.12424 0.13277 0.13945 0.14554 0.14945 0.15939 0.17172 0.17446 0.17668 0.18176 0.18394 0.19067 0.19482 0.20045 0.20227 0.21229 0.21956 0.22783 0.24459 0.24861 0.25690 0.26159 0.26356 0.26977 0.27720 0.28078 0.28539 0.28839 0.29530 0.30895 0.31221 0.31661 0.32838 0.35096 0.36070 0.36573 0.38713 0.40209 0.40311 0.43550 0.45846 0.47606 0.49002 0.50214 0.50645 0.52369 0.52722 0.53661 0.54422 0.54801 0.56941 0.56988 0.58526 0.59254 0.61699 0.63886 0.64323 0.66219 0.66452 0.68051 0.77014 0.95446 0.96088 0.96433 0.97432 0.97859 0.99731 1.00339 1.00434 1.02139 1.02998 1.03939 1.05121 1.06282 1.07169 1.07867 1.09611 1.10448 1.12924 1.13677 1.17043 1.22598 1.23903 1.24509 1.26524 1.28202 1.30162 1.31238 1.32667 1.32793 1.34701 1.36050 1.36305 1.36877 1.37099 1.39035 1.39866 1.40675 1.41537 1.42426 1.43832 1.44201 1.45260 1.45906 1.48166 1.49207 1.50975 1.51319 1.54425 1.58110 1.58389 1.61096 1.64356 1.65483 1.67744 1.72120 1.73424 1.75538 1.76587 1.78864 1.82856 1.92994 1.99911 2.04269 2.05530 2.06811 2.10270 2.17378 2.20544 2.22864 2.25266 2.28181 2.31287 2.35794 2.36369 2.38855 2.43450 2.46768 2.48045 2.60509 2.64401 2.65535 2.68714 2.69022 2.70697 2.74407 2.75510 2.76628 2.82194 3.07307 3.08506 3.09728 3.09835 3.11927 3.12890 3.14214 3.14341 3.15704 3.16226 3.17166 3.20605 3.24025 3.31150 3.33429 3.33717 3.35291 3.38294 3.51997 3.67624 3.69412 3.70403 3.75454 3.77974 3.79883 3.80281 3.81473 3.83669 3.84674 3.85007 3.86231 3.88229 3.90339 3.91023 3.93119 3.93523 3.94229 3.95412 3.97678 4.09636 4.20684 4.23303 4.35106 4.64712 4.66238 4.93979 5.01873 5.02340 5.04536 5.07836 5.08642 5.30657 5.33958 5.34323 5.39501 5.44368 5.47458 5.56501 5.64232 5.66295 5.69901 5.70938 5.75451 6.29896 6.32996 6.37876 6.38800 6.43212 6.49801 6.52166 6.62358 6.67718 14.54974 49.88156 49.88504 49.90911 49.92224 49.93605 49.96192 66.82773 66.84034 66.86118 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 B F F F O H H H H O H O H H H O H O H O H 1.001880 -0.489066 -0.484591 -0.470798 -0.788541 0.324199 0.416675 0.312889 0.415677 -0.725837 0.376829 -0.747430 0.315637 0.321342 0.414950 -0.691336 0.351585 -0.799353 0.366663 -0.755590 0.334217 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.001880 -0.489066 -0.484591 -0.470798 -0.464343 -0.027667 -0.016843 -0.026862 -0.016015 -0.005697 -1.00000 3.70595492e-01 -1.23095689e+00 -6.07157064e-01 8.56411379e+01 -1.53118177e+00 8.27080849e+01 1.42893988e+00 -2.37472838e-01 8.19509202e+01 -13.1299 -8.1180 0.0004 0.0010 0.0013 5.0643 12.4565 29.3565 33.2622 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1426714 2.431E-9 5.215E-5 0.1475663 0.1660989 -782.9765726 -782.9756284 -783.0423496 -17.3140931,7.385563,9.9285301,16.8590901,-3.5866032,0.8247825 C01 [X(B1F3H11O6)] 0.6126579 0.9297918 0.8839531 2.4061471 0.0810437 0.110903 -0.0079324 2.3029163 0.087575 0.0804718 0.0747578 2.3423091 -0.7527135 -0.1429927 0.0272344 -0.1011641 -1.3468079 0.1308099 0.0347891 0.1388337 -0.6506539 -0.8473531 0.0858725 0.3158157 0.1076955 -0.6508299 -0.1017307 0.3466851 -0.0909821 -1.1973965 -1.3845418 0.2705669 -0.115053 0.2553923 -0.8217403 0.0336197 -0.0924689 0.0471774 -0.6341004 -1.1629904 -0.0579891 -0.4080789 -0.0230043 -1.105175 -0.1487352 -0.4055887 -0.1375265 -1.1293407 0.3231974 0.0092407 0.0781342 -0.0163452 0.4411387 -0.0027343 0.0409158 -0.0108947 0.3562689 0.6817102 -0.250026 0.0719833 -0.3130174 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output=wfx 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9119,.779,.0613;-1.3242,-.5403,.4468;-.2728,.6845,-1.2064;-2.1112,1.5479,-.0977;-.0053,1.3775,.9952;-.4495,1.6063,1.82;1.3635,.2929,1.5219;-4.4483,-.6411,.3781;2.5963,-.7208,-1.3962;.7622,-2.492,.3698;1.1779,-2.159,-.4532;3.8722,-.033,-.2879;3.9832,.9086,-.4676;-.0512,-1.9657,.4348;3.2786,-.0776,.4989;-4.62,.2819,.1563;-3.7364,.6765,.0708;2.0571,-.3608,1.7544;1.6912,-1.1998,1.4093;1.8322,-1.1249,-1.8607;1.1177,-.4777,-1.7469; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 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 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 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 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 296 A 286 A 286 448 296 46 46 644.0043941402 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0198871384 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435008 0.000000 1.422809 2.310562 0.000000 1.433439 2.297005 2.313931 0.000000 1.432557 2.391304 2.323526 2.378670 0.000000 1.997752 2.694125 3.168561 2.538087 0.964338 0.000000 2.747158 3.012250 3.205360 4.033768 1.824142 2.258503 0.000000 3.824068 3.126459 4.658600 3.237319 4.918953 4.808324 5.996449 0.000000 4.084228 4.335848 3.200419 5.384544 4.109724 5.003575 3.326008 7.265020 0.000000 3.687482 2.858036 3.694069 4.979534 3.994209 4.512996 3.073176 5.529481 3.101592 0.000000 3.642025 3.113084 3.279915 4.968513 4.000659 4.689715 3.153910 5.886414 2.229208 0.980361 0.000000 4.865042 5.272555 4.305759 6.191621 4.320980 5.080115 3.110484 8.369222 1.824621 4.018884 3.436010 0.000000 4.925289 5.577129 4.325485 6.138995 4.274102 5.036770 3.346678 8.614367 2.332532 4.758208 4.156925 0.965014 0.000000 2.900665 1.911169 3.125095 4.107601 3.390217 3.851814 2.878258 4.592621 3.451280 0.971001 1.528622 4.432903 5.035130 0.000000 4.299526 4.626375 4.012706 5.661144 3.626044 4.298848 2.202659 7.748426 2.114364 3.489798 3.106723 0.986550 1.550200 3.828459 0.000000 3.742451 3.409136 4.573462 2.821537 4.816543 4.681251 6.137289 0.964708 7.449136 6.058697 6.320242 8.509575 8.648492 5.099291 7.914206 0.000000 2.826425 2.727735 3.691589 1.851807 3.907340 3.837694 5.316182 1.528790 6.648870 5.510555 5.697866 7.650030 7.741873 4.549100 7.068471 0.971381 0.000000 3.602860 3.629786 3.909925 4.944471 2.802093 3.186962 0.981043 6.655303 3.216589 2.852370 2.979943 2.751909 3.202917 2.960103 1.774475 6.895647 6.121708 0.000000 3.536847 3.233353 3.774940 4.927418 3.113295 3.553262 1.532385 6.250593 2.986490 1.900928 2.156960 2.999711 3.636094 2.138361 2.146623 6.602805 5.896764 0.978200 0.000000 3.853398 3.953378 2.851826 5.079555 4.218333 5.119815 3.697492 6.685095 0.981284 2.826531 1.865102 2.797765 3.271477 3.085986 2.959167 6.904864 6.163165 3.701807 3.273890 0.000000 2.994681 3.283208 1.891131 4.153145 3.495978 4.418315 3.367334 5.960119 1.538912 2.943583 2.122353 3.148551 3.430620 2.887978 3.142153 6.092625 5.310249 3.627003 3.288163 0.970700 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.058,-.586,.1787;-1.2061,.648,-.5385;-.3603,-.3084,1.3872;-2.382,-1.0203,.5152;-.334,-1.5785,-.5583;-.8501,-1.911,-1.3019;1.2051,-.975,-1.3293;-4.237,1.4152,-.5371;2.7418,.4656,1.2448;1.2383,2.0733,-.9404;1.6111,1.881,-.0542;3.8012,-.7329,.3669;3.7237,-1.5995,.7843;.3321,1.7302,-.8778;3.1969,-.7664,-.4122;-4.5853,.6361,-.0874;-3.7989,.1002,.1078;2.0079,-.5623,-1.7135;1.8372,.3943,-1.6006;2.0974,1.1252,1.5801;1.261,.6349,1.6278; 1.3764637 0.4511805 0.4386460 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= 286 RedAO= T EigKep= 2.50D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142671418147 -783.142671418 1 7.806442237459e+02 -3.160169336433e+03 9.523891629780e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT64.700S Wed Jun 28 09:06:28 2023 -24.64245 -24.64149 -24.63894 -19.12008 -19.11948 -19.11547 -19.11490 -19.11266 -19.11242 -6.85088 -1.19435 -1.15266 -1.14845 -1.01770 -1.00712 -1.00563 -1.00505 -0.99750 -0.98902 -0.57305 -0.53301 -0.53068 -0.52998 -0.52307 -0.51803 -0.51287 -0.49332 -0.49054 -0.43337 -0.42014 -0.41784 -0.41043 -0.40586 -0.39544 -0.39499 -0.39020 -0.38326 -0.37770 -0.36723 -0.35369 -0.32083 -0.31901 -0.31862 -0.31476 -0.31255 -0.31122 -0.00213 0.02070 0.03100 0.03602 0.06741 0.08778 0.09292 0.11052 0.11214 0.12424 0.13277 0.13945 0.14554 0.14945 0.15939 0.17172 0.17446 0.17668 0.18176 0.18394 0.19067 0.19482 0.20045 0.20227 0.21229 0.21956 0.22783 0.24459 0.24861 0.25690 0.26159 0.26356 0.26977 0.27720 0.28078 0.28539 0.28839 0.29530 0.30895 0.31221 0.31661 0.32838 0.35096 0.36070 0.36573 0.38713 0.40209 0.40311 0.43550 0.45846 0.47606 0.49002 0.50214 0.50645 0.52369 0.52722 0.53661 0.54422 0.54801 0.56941 0.56988 0.58526 0.59254 0.61699 0.63886 0.64323 0.66219 0.66452 0.68051 0.77015 0.95446 0.96088 0.96433 0.97432 0.97859 0.99731 1.00339 1.00434 1.02139 1.02998 1.03939 1.05121 1.06282 1.07169 1.07867 1.09611 1.10448 1.12924 1.13677 1.17043 1.22598 1.23903 1.24509 1.26524 1.28202 1.30162 1.31238 1.32667 1.32793 1.34701 1.36050 1.36305 1.36877 1.37099 1.39035 1.39866 1.40675 1.41537 1.42426 1.43832 1.44201 1.45260 1.45906 1.48166 1.49207 1.50975 1.51319 1.54425 1.58110 1.58389 1.61096 1.64356 1.65483 1.67744 1.72120 1.73424 1.75538 1.76587 1.78864 1.82856 1.92994 1.99911 2.04269 2.05530 2.06811 2.10270 2.17378 2.20544 2.22864 2.25266 2.28181 2.31287 2.35794 2.36369 2.38855 2.43450 2.46768 2.48045 2.60509 2.64401 2.65535 2.68714 2.69022 2.70697 2.74407 2.75510 2.76628 2.82194 3.07307 3.08506 3.09728 3.09835 3.11927 3.12890 3.14214 3.14341 3.15704 3.16226 3.17166 3.20605 3.24025 3.31150 3.33429 3.33717 3.35291 3.38294 3.51997 3.67624 3.69412 3.70403 3.75454 3.77974 3.79883 3.80281 3.81473 3.83669 3.84674 3.85007 3.86231 3.88229 3.90339 3.91023 3.93119 3.93523 3.94229 3.95412 3.97678 4.09636 4.20684 4.23303 4.35106 4.64712 4.66238 4.93979 5.01873 5.02340 5.04536 5.07836 5.08642 5.30657 5.33958 5.34323 5.39501 5.44368 5.47458 5.56501 5.64232 5.66295 5.69901 5.70938 5.75451 6.29896 6.32996 6.37876 6.38800 6.43212 6.49801 6.52166 6.62358 6.67718 14.54974 49.88156 49.88504 49.90911 49.92224 49.93605 49.96192 66.82773 66.84034 66.86118 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 B F F F O H H H H O H O H H H O H O H O H 1.001880 -0.489065 -0.484591 -0.470798 -0.788541 0.324199 0.416675 0.312889 0.415677 -0.725837 0.376829 -0.747429 0.315636 0.321342 0.414950 -0.691336 0.351585 -0.799353 0.366663 -0.755590 0.334217 -1.00000 0.9420 -3.1288 -1.5432 3.6136 -118.2216 -70.0154 -74.8697 -11.8560 10.1493 -0.5850 -30.5193 17.6868 12.8325 -11.8560 10.1493 -0.5850 92.3646 -28.9956 1.9714 -16.9332 -17.0400 -6.0082 -26.6509 -13.5890 0.3304 -13.6953 -3521.9434 -557.3130 -484.6185 -45.9040 74.6439 -89.3894 18.9757 24.2462 -19.8809 -405.0555 -494.5403 -168.0290 -71.5409 39.9708 -20.2835 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF20 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1426714 RMSD=3.548e-09 Dipole=0.6126578,0.9297914,0.8839524 Quadrupole=-17.3140904,7.3855647,9.9285258,16.8590885,-3.586607,0.8247802 PG=C01 [X(B1F3H11O6)] 0 -0.9118927918 0.7790336324 0.0612773158 0 -1.3242484108 -0.5402787985 0.4467964846 0 -0.2728301308 0.6845076249 -1.2064175016 0 -2.1111958257 1.5478941912 -0.0977014074 0 -0.0053167942 1.3775484191 0.9951510926 0 -0.449545166 1.6062637006 1.8199529511 0 1.3634551039 0.2928674337 1.5218637236 0 -4.4483250052 -0.6411051805 0.378052927 0 2.5962677934 -0.7208225281 -1.3961721508 0 0.7621607629 -2.4920316984 0.3698242203 0 1.1779310926 -2.1590443813 -0.4531953676 0 3.8721696546 -0.0330335584 -0.2879022741 0 3.9832014746 0.9085726437 -0.4676303547 0 -0.0512392049 -1.9657157786 0.4347511656 0 3.2786405699 -0.0776240981 0.4988733132 0 -4.6199664372 0.2819385298 0.1562640922 0 -3.736440042 0.6764632975 0.0707561734 0 2.0570699977 -0.3607927018 1.75439738 0 1.6912441212 -1.1998094242 1.409291296 0 1.832154277 -1.1248726262 -1.8607061517 0 1.1177194611 -0.4776543856 -1.7469049889 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9119,.779,.0613;-1.3242,-.5403,.4468;-.2728,.6845,-1.2064;-2.1112,1.5479,-.0977;-.0053,1.3775,.9952;-.4495,1.6063,1.82;1.3635,.2929,1.5219;-4.4483,-.6411,.3781;2.5963,-.7208,-1.3962;.7622,-2.492,.3698;1.1779,-2.159,-.4532;3.8722,-.033,-.2879;3.9832,.9086,-.4676;-.0512,-1.9657,.4348;3.2786,-.0776,.4989;-4.62,.2819,.1563;-3.7364,.6765,.0708;2.0571,-.3608,1.7544;1.6912,-1.1998,1.4093;1.8322,-1.1249,-1.8607;1.1177,-.4777,-1.7469; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 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 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 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 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 296 A 286 A 286 448 296 46 46 644.0043941402 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0198871384 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435008 0.000000 1.422809 2.310562 0.000000 1.433439 2.297005 2.313931 0.000000 1.432557 2.391304 2.323526 2.378670 0.000000 1.997752 2.694125 3.168561 2.538087 0.964338 0.000000 2.747158 3.012250 3.205360 4.033768 1.824142 2.258503 0.000000 3.824068 3.126459 4.658600 3.237319 4.918953 4.808324 5.996449 0.000000 4.084228 4.335848 3.200419 5.384544 4.109724 5.003575 3.326008 7.265020 0.000000 3.687482 2.858036 3.694069 4.979534 3.994209 4.512996 3.073176 5.529481 3.101592 0.000000 3.642025 3.113084 3.279915 4.968513 4.000659 4.689715 3.153910 5.886414 2.229208 0.980361 0.000000 4.865042 5.272555 4.305759 6.191621 4.320980 5.080115 3.110484 8.369222 1.824621 4.018884 3.436010 0.000000 4.925289 5.577129 4.325485 6.138995 4.274102 5.036770 3.346678 8.614367 2.332532 4.758208 4.156925 0.965014 0.000000 2.900665 1.911169 3.125095 4.107601 3.390217 3.851814 2.878258 4.592621 3.451280 0.971001 1.528622 4.432903 5.035130 0.000000 4.299526 4.626375 4.012706 5.661144 3.626044 4.298848 2.202659 7.748426 2.114364 3.489798 3.106723 0.986550 1.550200 3.828459 0.000000 3.742451 3.409136 4.573462 2.821537 4.816543 4.681251 6.137289 0.964708 7.449136 6.058697 6.320242 8.509575 8.648492 5.099291 7.914206 0.000000 2.826425 2.727735 3.691589 1.851807 3.907340 3.837694 5.316182 1.528790 6.648870 5.510555 5.697866 7.650030 7.741873 4.549100 7.068471 0.971381 0.000000 3.602860 3.629786 3.909925 4.944471 2.802093 3.186962 0.981043 6.655303 3.216589 2.852370 2.979943 2.751909 3.202917 2.960103 1.774475 6.895647 6.121708 0.000000 3.536847 3.233353 3.774940 4.927418 3.113295 3.553262 1.532385 6.250593 2.986490 1.900928 2.156960 2.999711 3.636094 2.138361 2.146623 6.602805 5.896764 0.978200 0.000000 3.853398 3.953378 2.851826 5.079555 4.218333 5.119815 3.697492 6.685095 0.981284 2.826531 1.865102 2.797765 3.271477 3.085986 2.959167 6.904864 6.163165 3.701807 3.273890 0.000000 2.994681 3.283208 1.891131 4.153145 3.495978 4.418315 3.367334 5.960119 1.538912 2.943583 2.122353 3.148551 3.430620 2.887978 3.142153 6.092625 5.310249 3.627003 3.288163 0.970700 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.058,-.586,.1787;-1.2061,.648,-.5385;-.3603,-.3084,1.3872;-2.382,-1.0203,.5152;-.334,-1.5785,-.5583;-.8501,-1.911,-1.3019;1.2051,-.975,-1.3293;-4.237,1.4152,-.5371;2.7418,.4656,1.2448;1.2383,2.0733,-.9404;1.6111,1.881,-.0542;3.8012,-.7329,.3669;3.7237,-1.5995,.7843;.3321,1.7302,-.8778;3.1969,-.7664,-.4122;-4.5853,.6361,-.0874;-3.7989,.1002,.1078;2.0079,-.5623,-1.7135;1.8372,.3943,-1.6006;2.0974,1.1252,1.5801;1.261,.6349,1.6278; 1.3764637 0.4511805 0.4386460 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= 286 RedAO= T EigKep= 2.50D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142671418147 -783.142671418 1 7.806442237459e+02 -3.160169336433e+03 9.523891629780e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT1034.900S Wed Jun 28 09:08:55 2023 -24.64245 -24.64149 -24.63894 -19.12008 -19.11948 -19.11547 -19.11490 -19.11266 -19.11242 -6.85088 -1.19435 -1.15266 -1.14845 -1.01770 -1.00712 -1.00563 -1.00505 -0.99750 -0.98902 -0.57305 -0.53301 -0.53068 -0.52998 -0.52307 -0.51803 -0.51287 -0.49332 -0.49054 -0.43337 -0.42014 -0.41784 -0.41043 -0.40586 -0.39544 -0.39499 -0.39020 -0.38326 -0.37770 -0.36723 -0.35369 -0.32083 -0.31901 -0.31862 -0.31476 -0.31255 -0.31122 -0.00213 0.02070 0.03100 0.03602 0.06741 0.08778 0.09292 0.11052 0.11214 0.12424 0.13277 0.13945 0.14554 0.14945 0.15939 0.17172 0.17446 0.17668 0.18176 0.18394 0.19067 0.19482 0.20045 0.20227 0.21229 0.21956 0.22783 0.24459 0.24861 0.25690 0.26159 0.26356 0.26977 0.27720 0.28078 0.28539 0.28839 0.29530 0.30895 0.31221 0.31661 0.32838 0.35096 0.36070 0.36573 0.38713 0.40209 0.40311 0.43550 0.45846 0.47606 0.49002 0.50214 0.50645 0.52369 0.52722 0.53661 0.54422 0.54801 0.56941 0.56988 0.58526 0.59254 0.61699 0.63886 0.64323 0.66219 0.66452 0.68051 0.77015 0.95446 0.96088 0.96433 0.97432 0.97859 0.99731 1.00339 1.00434 1.02139 1.02998 1.03939 1.05121 1.06282 1.07169 1.07867 1.09611 1.10448 1.12924 1.13677 1.17043 1.22598 1.23903 1.24509 1.26524 1.28202 1.30162 1.31238 1.32667 1.32793 1.34701 1.36050 1.36305 1.36877 1.37099 1.39035 1.39866 1.40675 1.41537 1.42426 1.43832 1.44201 1.45260 1.45906 1.48166 1.49207 1.50975 1.51319 1.54425 1.58110 1.58389 1.61096 1.64356 1.65483 1.67744 1.72120 1.73424 1.75538 1.76587 1.78864 1.82856 1.92994 1.99911 2.04269 2.05530 2.06811 2.10270 2.17378 2.20544 2.22864 2.25266 2.28181 2.31287 2.35794 2.36369 2.38855 2.43450 2.46768 2.48045 2.60509 2.64401 2.65535 2.68714 2.69022 2.70697 2.74407 2.75510 2.76628 2.82194 3.07307 3.08506 3.09728 3.09835 3.11927 3.12890 3.14214 3.14341 3.15704 3.16226 3.17166 3.20605 3.24025 3.31150 3.33429 3.33717 3.35291 3.38294 3.51997 3.67624 3.69412 3.70403 3.75454 3.77974 3.79883 3.80281 3.81473 3.83669 3.84674 3.85007 3.86231 3.88229 3.90339 3.91023 3.93119 3.93523 3.94229 3.95412 3.97678 4.09636 4.20684 4.23303 4.35106 4.64712 4.66238 4.93979 5.01873 5.02340 5.04536 5.07836 5.08642 5.30657 5.33958 5.34323 5.39501 5.44368 5.47458 5.56501 5.64232 5.66295 5.69901 5.70938 5.75451 6.29896 6.32996 6.37876 6.38800 6.43212 6.49801 6.52166 6.62358 6.67718 14.54974 49.88156 49.88504 49.90911 49.92224 49.93605 49.96192 66.82773 66.84034 66.86118 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 B F F F O H H H H O H O H H H O H O H O H 1.001880 -0.489065 -0.484591 -0.470798 -0.788541 0.324199 0.416675 0.312889 0.415677 -0.725837 0.376829 -0.747429 0.315636 0.321342 0.414950 -0.691336 0.351585 -0.799353 0.366663 -0.755590 0.334217 -1.00000 0.9420 -3.1288 -1.5432 3.6136 -118.2216 -70.0154 -74.8697 -11.8560 10.1493 -0.5850 -30.5193 17.6868 12.8325 -11.8560 10.1493 -0.5850 92.3646 -28.9956 1.9714 -16.9332 -17.0400 -6.0082 -26.6509 -13.5890 0.3304 -13.6953 -3521.9434 -557.3130 -484.6185 -45.9040 74.6439 -89.3894 18.9757 24.2462 -19.8809 -405.0555 -494.5403 -168.0290 -71.5409 39.9708 -20.2835 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/CONF20 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1426714 RMSD=3.548e-09 Dipole=0.6126578,0.9297914,0.8839524 Quadrupole=-17.3140904,7.3855647,9.9285258,16.8590885,-3.586607,0.8247802 PG=C01 [X(B1F3H11O6)] 0 -0.9118927918 0.7790336324 0.0612773158 0 -1.3242484108 -0.5402787985 0.4467964846 0 -0.2728301308 0.6845076249 -1.2064175016 0 -2.1111958257 1.5478941912 -0.0977014074 0 -0.0053167942 1.3775484191 0.9951510926 0 -0.449545166 1.6062637006 1.8199529511 0 1.3634551039 0.2928674337 1.5218637236 0 -4.4483250052 -0.6411051805 0.378052927 0 2.5962677934 -0.7208225281 -1.3961721508 0 0.7621607629 -2.4920316984 0.3698242203 0 1.1779310926 -2.1590443813 -0.4531953676 0 3.8721696546 -0.0330335584 -0.2879022741 0 3.9832014746 0.9085726437 -0.4676303547 0 -0.0512392049 -1.9657157786 0.4347511656 0 3.2786405699 -0.0776240981 0.4988733132 0 -4.6199664372 0.2819385298 0.1562640922 0 -3.736440042 0.6764632975 0.0707561734 0 2.0570699977 -0.3607927018 1.75439738 0 1.6912441212 -1.1998094242 1.409291296 0 1.832154277 -1.1248726262 -1.8607061517 0 1.1177194611 -0.4776543856 -1.7469049889 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9119,.779,.0613;-1.3242,-.5403,.4468;-.2728,.6845,-1.2064;-2.1112,1.5479,-.0977;-.0053,1.3775,.9952;-.4495,1.6063,1.82;1.3635,.2929,1.5219;-4.4483,-.6411,.3781;2.5963,-.7208,-1.3962;.7622,-2.492,.3698;1.1779,-2.159,-.4532;3.8722,-.033,-.2879;3.9832,.9086,-.4676;-.0512,-1.9657,.4348;3.2786,-.0776,.4989;-4.62,.2819,.1563;-3.7364,.6765,.0708;2.0571,-.3608,1.7544;1.6912,-1.1998,1.4093;1.8322,-1.1249,-1.8607;1.1177,-.4777,-1.7469; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 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 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 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 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 549 A 489 A 489 701 549 46 46 644.0043941402 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0198871384 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435008 0.000000 1.422809 2.310562 0.000000 1.433439 2.297005 2.313931 0.000000 1.432557 2.391304 2.323526 2.378670 0.000000 1.997752 2.694125 3.168561 2.538087 0.964338 0.000000 2.747158 3.012250 3.205360 4.033768 1.824142 2.258503 0.000000 3.824068 3.126459 4.658600 3.237319 4.918953 4.808324 5.996449 0.000000 4.084228 4.335848 3.200419 5.384544 4.109724 5.003575 3.326008 7.265020 0.000000 3.687482 2.858036 3.694069 4.979534 3.994209 4.512996 3.073176 5.529481 3.101592 0.000000 3.642025 3.113084 3.279915 4.968513 4.000659 4.689715 3.153910 5.886414 2.229208 0.980361 0.000000 4.865042 5.272555 4.305759 6.191621 4.320980 5.080115 3.110484 8.369222 1.824621 4.018884 3.436010 0.000000 4.925289 5.577129 4.325485 6.138995 4.274102 5.036770 3.346678 8.614367 2.332532 4.758208 4.156925 0.965014 0.000000 2.900665 1.911169 3.125095 4.107601 3.390217 3.851814 2.878258 4.592621 3.451280 0.971001 1.528622 4.432903 5.035130 0.000000 4.299526 4.626375 4.012706 5.661144 3.626044 4.298848 2.202659 7.748426 2.114364 3.489798 3.106723 0.986550 1.550200 3.828459 0.000000 3.742451 3.409136 4.573462 2.821537 4.816543 4.681251 6.137289 0.964708 7.449136 6.058697 6.320242 8.509575 8.648492 5.099291 7.914206 0.000000 2.826425 2.727735 3.691589 1.851807 3.907340 3.837694 5.316182 1.528790 6.648870 5.510555 5.697866 7.650030 7.741873 4.549100 7.068471 0.971381 0.000000 3.602860 3.629786 3.909925 4.944471 2.802093 3.186962 0.981043 6.655303 3.216589 2.852370 2.979943 2.751909 3.202917 2.960103 1.774475 6.895647 6.121708 0.000000 3.536847 3.233353 3.774940 4.927418 3.113295 3.553262 1.532385 6.250593 2.986490 1.900928 2.156960 2.999711 3.636094 2.138361 2.146623 6.602805 5.896764 0.978200 0.000000 3.853398 3.953378 2.851826 5.079555 4.218333 5.119815 3.697492 6.685095 0.981284 2.826531 1.865102 2.797765 3.271477 3.085986 2.959167 6.904864 6.163165 3.701807 3.273890 0.000000 2.994681 3.283208 1.891131 4.153145 3.495978 4.418315 3.367334 5.960119 1.538912 2.943583 2.122353 3.148551 3.430620 2.887978 3.142153 6.092625 5.310249 3.627003 3.288163 0.970700 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.058,-.586,.1787;-1.2061,.648,-.5385;-.3603,-.3084,1.3872;-2.382,-1.0203,.5152;-.334,-1.5785,-.5583;-.8501,-1.911,-1.3019;1.2051,-.975,-1.3293;-4.237,1.4152,-.5371;2.7418,.4656,1.2448;1.2383,2.0733,-.9404;1.6111,1.881,-.0542;3.8012,-.7329,.3669;3.7237,-1.5995,.7843;.3321,1.7302,-.8778;3.1969,-.7664,-.4122;-4.5853,.6361,-.0874;-3.7989,.1002,.1078;2.0079,-.5623,-1.7135;1.8372,.3943,-1.6006;2.0974,1.1252,1.5801;1.261,.6349,1.6278; 1.3764637 0.4511805 0.4386460 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= 489 RedAO= T EigKep= 5.72D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 542 542 542 542 542 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.146901867435 -783.180111115991 -0.033209248556 -783.180278313401 -0.000167197410 -783.180433741294 -0.000155427893 -783.180442780202 -0.000009038909 -783.180443687748 -0.000000907546 -783.180443703844 -0.000000016096 -783.180443711044 -0.000000007201 -783.180443711139 -0.000000000095 -783.180443711 9 7.805286532392e+02 -3.160496821218e+03 9.527944459760e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1198.400S Wed Jun 28 09:11:25 2023 -24.64061 -24.63958 -24.63685 -19.11975 -19.11942 -19.11510 -19.11456 -19.11197 -19.11072 -6.84077 -1.19063 -1.14970 -1.14549 -1.01629 -1.00571 -1.00395 -1.00336 -0.99544 -0.98739 -0.56964 -0.53091 -0.52895 -0.52809 -0.52134 -0.51655 -0.51074 -0.49054 -0.48764 -0.43205 -0.41940 -0.41679 -0.40989 -0.40569 -0.39516 -0.39486 -0.38983 -0.38258 -0.37710 -0.36630 -0.35260 -0.32088 -0.31946 -0.31873 -0.31462 -0.31203 -0.31128 -0.00261 0.02003 0.03016 0.03553 0.06532 0.08641 0.09135 0.10793 0.10978 0.12126 0.13050 0.13709 0.14169 0.14728 0.15609 0.16598 0.17076 0.17402 0.17541 0.18045 0.18361 0.19226 0.19419 0.19866 0.20766 0.21679 0.22592 0.24013 0.24310 0.24978 0.25161 0.25560 0.25952 0.26578 0.27162 0.27468 0.27896 0.28872 0.28949 0.29806 0.30658 0.32109 0.33227 0.35331 0.35453 0.36338 0.38328 0.39674 0.39950 0.42238 0.42957 0.43522 0.44603 0.46759 0.47994 0.48608 0.50305 0.50457 0.52382 0.52615 0.53623 0.53918 0.55554 0.56164 0.57771 0.58016 0.59658 0.60413 0.61078 0.62417 0.62816 0.64629 0.65885 0.66526 0.66818 0.67453 0.68591 0.69433 0.70925 0.72954 0.73978 0.74814 0.75572 0.76068 0.77130 0.78380 0.79904 0.84145 0.84679 0.86634 0.87638 0.88253 0.89294 0.90585 0.92106 0.92855 0.93142 0.93938 0.95834 0.97692 0.98594 0.99599 1.00086 1.00497 1.01009 1.01611 1.02057 1.03185 1.03710 1.04218 1.05481 1.06243 1.07210 1.08112 1.08254 1.10108 1.11587 1.11900 1.13653 1.14128 1.15197 1.16470 1.16837 1.17985 1.18688 1.19932 1.20455 1.22382 1.23530 1.23696 1.25190 1.26113 1.27478 1.28337 1.29240 1.30928 1.31652 1.32167 1.32691 1.34958 1.36597 1.37994 1.38296 1.39287 1.41130 1.42607 1.43048 1.43369 1.44705 1.46055 1.48495 1.48568 1.50446 1.52021 1.52990 1.54741 1.55628 1.57242 1.58290 1.58754 1.61111 1.63197 1.63424 1.63966 1.66148 1.70192 1.71011 1.72555 1.73440 1.75225 1.77535 1.78152 1.80320 1.82861 1.88401 1.88874 1.93022 1.95749 1.97287 2.01438 2.02135 2.07260 2.09611 2.15922 2.16675 2.19681 2.21750 2.23200 2.25273 2.26159 2.31330 2.31881 2.32760 2.37391 2.49472 2.57201 2.58710 2.67052 2.67722 2.69028 2.71847 2.72561 2.74843 2.76603 2.79745 2.80266 2.81373 2.83052 2.87369 2.90009 2.91013 2.98310 3.03153 3.09590 3.10430 3.14741 3.15793 3.18678 3.19072 3.19532 3.23891 3.24811 3.25864 3.30107 3.32507 3.33555 3.35249 3.38399 3.38792 3.40501 3.41952 3.43462 3.47293 3.48080 3.48845 3.49078 3.49731 3.52648 3.55898 3.56301 3.58968 3.61064 3.65407 3.77426 3.78844 3.84770 3.87323 3.88353 3.91683 3.96824 3.98527 4.03268 4.05644 4.09238 4.11423 4.12068 4.14864 4.17027 4.18924 4.22530 4.23582 4.25210 4.31497 4.32572 4.33371 4.35919 4.39237 4.63401 4.64923 4.65595 4.66283 4.68290 4.69884 4.71052 4.72560 4.73943 4.75031 4.76086 4.77835 4.79301 4.80148 4.82628 4.86544 4.87964 4.88074 4.89941 4.91322 4.91774 4.93632 4.96930 4.97457 4.99620 5.01059 5.02142 5.02191 5.02517 5.02751 5.05080 5.06816 5.08247 5.10476 5.14717 5.17733 5.18223 5.20032 5.22019 5.22324 5.23778 5.25466 5.26611 5.28530 5.30384 5.30501 5.32539 5.33508 5.35211 5.36340 5.37071 5.38667 5.40419 5.41648 5.43838 5.45380 5.46419 5.47614 5.48299 5.52753 5.55530 5.59223 5.59987 5.60124 5.61791 5.62714 5.63349 5.65735 5.70170 5.71104 5.73640 5.75387 5.79158 5.81708 5.82186 5.84394 5.87310 5.92300 5.99801 6.08708 6.41563 6.46013 6.49574 6.53581 6.56860 6.59259 6.65273 6.65760 6.66147 6.68020 6.69016 6.71152 6.74378 6.76151 6.82033 6.85383 6.86786 6.93257 6.94431 6.95746 6.97863 6.99129 7.00124 7.02855 7.04649 7.05956 7.07826 7.08933 7.09908 7.11721 7.13559 7.15274 7.23119 7.31863 7.36253 7.40326 7.41782 7.45078 7.64605 8.06334 8.06951 14.31900 14.34125 14.36048 14.37257 14.37725 14.37897 14.38940 14.39742 14.40027 14.40238 14.40943 14.43857 14.44887 14.45460 14.46765 14.48067 14.48783 14.54684 14.64331 14.65992 14.68282 14.69480 14.71198 14.71789 14.98584 15.06757 15.09135 15.09533 15.09691 15.10001 16.00867 19.34719 19.36249 19.36817 19.37245 19.38491 19.40667 19.41334 19.43119 19.46450 19.50701 19.52911 19.56483 19.59224 19.63097 19.65405 50.01539 50.01757 50.04958 50.05915 50.06927 50.18253 66.98515 67.05715 67.07236 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 B F F F O H H H H O H O H H H O H O H O H 1.339015 -0.501244 -0.576100 -0.530215 -0.963858 0.294095 0.483144 0.308586 0.439082 -0.777197 0.398415 -0.777495 0.286006 0.352681 0.473135 -0.754583 0.414689 -0.841510 0.373926 -0.812394 0.371822 -1.00000 1.0339 -2.9583 -1.5093 3.4783 -115.4105 -69.3849 -74.1419 -11.1163 9.7222 -0.6090 -29.0981 16.9275 12.1705 -11.1163 9.7222 -0.6090 88.2147 -27.3878 1.6819 -15.8660 -15.5444 -5.3326 -25.1510 -12.8331 0.1255 -13.1580 -3427.1158 -552.4670 -480.2266 -42.6604 72.0296 -84.4056 17.4090 21.8933 -18.6029 -403.0855 -489.2846 -165.1501 -69.4652 39.3042 -18.6617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF20water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1804437 RMSD=5.526e-09 Dipole=0.6341415,0.8624539,0.852484 Quadrupole=-16.5617987,7.1502355,9.4115632,15.971473,-3.4894979,0.7966631 PG=C01 [X(B1F3H11O6)] 0 -0.9118927918 0.7790336324 0.0612773158 0 -1.3242484108 -0.5402787985 0.4467964846 0 -0.2728301308 0.6845076249 -1.2064175016 0 -2.1111958257 1.5478941912 -0.0977014074 0 -0.0053167942 1.3775484191 0.9951510926 0 -0.449545166 1.6062637006 1.8199529511 0 1.3634551039 0.2928674337 1.5218637236 0 -4.4483250052 -0.6411051805 0.378052927 0 2.5962677934 -0.7208225281 -1.3961721508 0 0.7621607629 -2.4920316984 0.3698242203 0 1.1779310926 -2.1590443813 -0.4531953676 0 3.8721696546 -0.0330335584 -0.2879022741 0 3.9832014746 0.9085726437 -0.4676303547 0 -0.0512392049 -1.9657157786 0.4347511656 0 3.2786405699 -0.0776240981 0.4988733132 0 -4.6199664372 0.2819385298 0.1562640922 0 -3.736440042 0.6764632975 0.0707561734 0 2.0570699977 -0.3607927018 1.75439738 0 1.6912441212 -1.1998094242 1.409291296 0 1.832154277 -1.1248726262 -1.8607061517 0 1.1177194611 -0.4776543856 -1.7469049889