Gaussian 16 GINC-CIBELES2-239 LAMSABHI Optimization 8h2O-BF3/ CONF48 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6233,-1.4535,-.6633;-.4809,-1.8697,-1.4187;1.5536,-2.4438,-.5131;1.2235,-.3454,-1.3191;.1228,-1.0239,.6794;.7027,-.3428,1.2121;-.8909,-.8894,.8647;.1172,1.2583,-1.737;-1.9165,-.8646,-1.7689;-2.2989,-.5871,1.1314;-2.7264,-.4633,.2724;1.515,.6918,1.8357;1.1139,1.5359,1.5647;-2.3827,.274,1.6051;2.3859,.6174,1.3927;-.5975,1.8898,-1.5883;-1.4043,1.357,-1.6762;-2.5939,-.1707,-1.7046;-3.2416,-.356,-2.3872;-.1345,2.7684,.844;-.3311,2.4697,-.0858;.1271,3.6895,.7875;3.7047,.0714,.2918;3.2043,-.012,-.527;3.9072,-.8363,.5334;-2.3389,1.8635,2.2258;-3.0859,2.4331,2.0386;-1.5571,2.2926,1.8285; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084020/Gau-26854.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084020/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF48/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF48 gas 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 9 6 7 12 10 16 18 11 14 13 15 20 26 23 17 21 18 19 21 22 28 24 25 27 28 1.4012 1.367 1.4206 1.496 1.7871 1.0411 1.0392 1.4557 1.4646 0.9653 0.9718 0.9674 0.9864 0.9731 0.9799 1.8965 1.707 1.8026 0.9709 1.6324 1.9364 0.959 0.9962 0.9592 1.7942 0.9632 0.9609 0.9579 0.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 6 2 7 7 11 6 6 13 12 12 8 8 17 16 9 9 17 13 13 13 21 21 22 15 15 24 14 14 27 1 1 1 1 1 1 2 5 5 5 9 10 10 10 12 12 12 13 15 16 16 16 17 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 9 6 7 7 18 11 14 14 13 15 15 20 23 17 21 21 18 17 19 19 21 22 28 22 28 28 24 25 25 27 28 28 112.3533 108.4081 107.7899 109.165 109.7008 109.373 124.8609 117.4338 121.5716 111.5594 161.54 106.8299 110.4397 106.0924 105.4988 104.3783 107.8367 160.2041 161.6764 104.0181 104.6749 114.4458 160.878 97.8158 106.6042 125.2895 106.8431 117.8332 98.1116 106.661 106.0325 120.2114 99.5191 106.665 103.9777 117.5531 106.3683 106.4752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 10 16 20 5 5 10 16 20 6 7 14 21 28 6 7 14 21 28 12 10 26 20 26 12 10 26 20 26 8 8 6 3 2 8 8 6 3 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.2529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.0983 173.4331 176.2115 167.2533 180.5727 183.6006 172.4636 179.6341 182.0783 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 2 2 7 7 11 11 6 15 6 13 12 12 12 12 12 8 21 8 8 8 17 17 17 16 16 13 13 21 21 22 22 15 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 9 9 10 10 10 10 12 12 12 12 13 13 13 15 15 16 16 16 16 16 16 16 16 17 17 20 20 20 20 20 20 23 2 2 2 5 5 5 5 5 5 9 10 10 10 10 12 12 12 12 18 18 26 26 26 26 13 13 15 15 20 20 20 23 23 17 17 20 20 20 20 20 20 18 18 26 26 26 26 26 26 24 9 9 9 6 7 6 7 6 7 18 11 14 11 14 13 15 13 15 17 19 27 28 27 28 20 20 23 23 21 22 28 24 25 18 18 13 22 28 13 22 28 9 19 14 27 14 27 14 27 25 177.6706 -61.6013 56.6899 -155.4043 -11.7987 81.9705 -134.4239 -37.7346 105.871 -22.1866 -18.1801 -132.29 125.2077 11.0978 92.3251 -20.2134 -52.1339 -164.6724 54.6293 -174.8721 146.5246 29.5102 34.1226 -82.8919 11.6487 122.7448 1.6284 -110.2276 -53.8133 -173.72 55.7366 42.7233 -65.086 23.025 -90.5729 -14.5152 111.9142 -117.645 97.8983 -135.6723 -5.2315 -17.2416 -134.0188 -61.5602 175.3256 47.4375 -75.6767 167.6232 44.509 -109.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 953.6162471501 28 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= 360 RedAO= T EigKep= 1.71D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 57 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00091 0.00156 0.00291 0.00438 0.00515 0.00636 0.00712 0.00937 0.01133 0.01279 0.01467 0.01545 0.01786 0.02169 0.02238 0.02635 0.02763 0.03127 0.03335 0.03448 0.03861 0.04177 0.04260 0.04559 0.04784 0.05266 0.05321 0.05647 0.05837 0.05901 0.06478 0.07108 0.07414 0.07930 0.08079 0.08961 0.09365 0.09487 0.09967 0.10380 0.10781 0.12005 0.12184 0.12566 0.13246 0.13329 0.14138 0.15053 0.15586 0.16242 0.17205 0.18182 0.19006 0.21746 0.26486 0.28709 0.36421 0.38108 0.40156 0.42337 0.46924 0.48042 0.49397 0.50733 0.51408 0.51950 0.52781 0.53610 0.53859 0.54476 0.55119 0.55284 0.55524 0.55800 0.58331 0.68447 0.86711 -6.85933160e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.65503 2.58708 2.72434 2.83843 3.42292 1.94467 1.94828 2.86477 2.84160 1.83468 1.84274 1.83593 1.85947 1.84482 1.85306 3.52196 3.29718 3.42502 1.83762 3.12936 3.67683 1.81816 1.88478 1.81856 3.41776 1.83294 1.81890 1.81714 1.84976 1.98298 1.89599 1.87199 1.90103 1.92311 1.88626 2.19515 2.01467 2.04565 1.91425 2.70948 1.91310 1.95127 1.87363 1.91146 1.82469 1.86605 2.83578 2.77947 1.81377 1.88081 2.10481 2.73414 1.80072 1.86966 2.20648 1.79383 2.13861 1.67916 1.86311 1.83522 2.11257 1.73709 2.08935 1.84200 2.09313 1.88623 1.86514 3.06731 3.10683 2.98244 3.00292 2.86964 3.14849 3.19964 3.07064 3.13777 3.19263 -3.00411 -0.88541 1.14945 -2.65743 -0.36086 1.45917 -2.52744 -0.61617 1.68040 -0.53472 -0.27947 -2.34181 2.03911 -0.02323 1.62510 -0.35469 -0.70105 -2.68083 0.94254 -2.98011 -1.41558 0.68551 2.81972 -1.36238 0.11760 2.08507 0.30988 -1.71619 -0.84247 -2.93129 1.02699 0.22946 -1.76218 0.37194 -1.73603 -0.24057 2.01390 -1.96244 1.79713 -2.23158 0.07527 -0.30823 -2.45960 -1.14380 1.09145 0.66998 2.90523 2.75715 -1.29079 -2.17522 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00007 -0.00035 -0.00001 -0.00009 0.00004 0.00034 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00029 -0.00027 0.00040 -0.00001 0.00018 0.00039 -0.00001 -0.00003 -0.00000 -0.00028 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00000 -0.00002 0.00008 -0.00000 -0.00000 0.00003 0.00020 -0.00006 -0.00014 0.00003 -0.00006 0.00012 -0.00001 0.00014 -0.00010 -0.00005 0.00010 -0.00020 0.00015 -0.00002 0.00001 -0.00011 0.00007 -0.00012 -0.00001 0.00002 -0.00001 0.00005 -0.00017 0.00067 0.00005 0.00000 -0.00009 0.00003 -0.00004 -0.00002 0.00007 -0.00022 0.00021 -0.00006 0.00000 0.00008 -0.00013 -0.00004 -0.00021 -0.00018 -0.00019 0.00005 0.00008 0.00008 0.00012 0.00007 0.00010 0.00079 -0.00008 0.00002 -0.00007 0.00003 -0.00004 -0.00006 -0.00004 -0.00006 -0.00072 -0.00085 0.00010 0.00008 0.00020 0.00018 0.00043 0.00053 0.00092 0.00094 -0.00050 -0.00052 -0.00050 -0.00125 -0.00149 -0.00005 -0.00001 0.00008 -0.00006 0.00010 -0.00007 -0.00022 -0.00005 0.00025 0.00034 -0.00002 -0.00003 0.00006 0.00005 0.00015 0.00014 -0.00069 0.00004 0.00002 -0.00006 -0.00004 0.00017 -0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00003 0.00001 0.00027 0.00021 -0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00006 0.00005 -0.00007 0.00001 -0.00000 -0.00004 0.00009 -0.00004 0.00004 -0.00007 -0.00008 -0.00003 -0.00000 0.00001 0.00001 0.00004 -0.00005 -0.00004 -0.00006 0.00002 0.00000 0.00003 0.00000 -0.00003 -0.00008 -0.00003 0.00010 -0.00004 0.00018 0.00000 0.00001 -0.00015 -0.00002 0.00006 0.00009 0.00001 0.00022 0.00014 -0.00007 -0.00004 -0.00012 -0.00001 -0.00002 -0.00009 -0.00010 -0.00004 -0.00006 -0.00013 -0.00003 -0.00010 -0.00004 -0.00011 0.00011 0.00013 0.00003 0.00007 -0.00003 -0.00011 -0.00002 -0.00007 0.00002 0.00001 -0.00002 0.00010 -0.00005 0.00002 -0.00012 -0.00001 -0.00016 0.00002 0.00016 0.00020 0.00028 0.00017 0.00001 -0.00005 0.00009 0.00005 -0.00014 -0.00014 -0.00015 -0.00006 -0.00006 -0.00007 0.00004 0.00007 -0.00005 -0.00013 -0.00002 -0.00010 -0.00009 -0.00017 -0.00018 0.00003 0.00001 -0.00010 0.00003 -0.00018 -0.00002 -0.00009 0.00007 0.00038 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00007 -0.00029 0.00000 0.00061 -0.00002 0.00017 0.00036 -0.00001 -0.00003 0.00000 -0.00032 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00002 -0.00004 0.00004 0.00013 -0.00008 0.00001 0.00002 0.00015 0.00003 -0.00018 0.00006 -0.00014 0.00003 -0.00004 0.00013 -0.00009 -0.00004 0.00014 -0.00025 0.00012 -0.00008 0.00003 -0.00011 0.00010 -0.00011 -0.00004 -0.00005 -0.00004 0.00015 -0.00021 0.00085 0.00005 0.00001 -0.00025 0.00001 0.00002 0.00007 0.00008 0.00000 0.00035 -0.00013 -0.00004 -0.00004 -0.00014 -0.00006 -0.00031 -0.00027 -0.00023 -0.00001 -0.00005 0.00005 0.00002 0.00003 -0.00000 0.00090 0.00005 0.00005 0.00001 0.00000 -0.00015 -0.00008 -0.00011 -0.00004 -0.00071 -0.00087 0.00020 0.00003 0.00023 0.00006 0.00041 0.00037 0.00095 0.00110 -0.00030 -0.00024 -0.00033 -0.00124 -0.00154 0.00004 0.00004 -0.00006 -0.00020 -0.00005 -0.00014 -0.00028 -0.00012 0.00029 0.00041 -0.00007 -0.00016 0.00004 -0.00005 0.00006 -0.00003 -0.00087 2.65506 2.58709 2.72424 2.83847 3.42274 1.94465 1.94818 2.86483 2.84198 1.83466 1.84274 1.83592 1.85946 1.84482 1.85299 3.52168 3.29718 3.42563 1.83760 3.12953 3.67719 1.81815 1.88475 1.81856 3.41743 1.83293 1.81889 1.81713 1.84977 1.98296 1.89603 1.87195 1.90105 1.92307 1.88630 2.19528 2.01459 2.04566 1.91427 2.70963 1.91313 1.95109 1.87369 1.91132 1.82472 1.86602 2.83591 2.77938 1.81373 1.88096 2.10456 2.73426 1.80064 1.86969 2.20637 1.79392 2.13850 1.67912 1.86305 1.83518 2.11272 1.73688 2.09020 1.84205 2.09314 1.88598 1.86516 3.06733 3.10690 2.98252 3.00292 2.86999 3.14836 3.19960 3.07060 3.13763 3.19258 -3.00442 -0.88569 1.14923 -2.65745 -0.36091 1.45923 -2.52743 -0.61614 1.68040 -0.53382 -0.27941 -2.34176 2.03912 -0.02323 1.62495 -0.35477 -0.70116 -2.68088 0.94183 -2.98098 -1.41538 0.68554 2.81994 -1.36233 0.11801 2.08544 0.31082 -1.71509 -0.84277 -2.93153 1.02666 0.22821 -1.76372 0.37198 -1.73599 -0.24063 2.01370 -1.96248 1.79700 -2.23185 0.07515 -0.30794 -2.45919 -1.14387 1.09128 0.67002 2.90518 2.75720 -1.29082 -2.17610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001686 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.408198e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 9 6 7 12 10 16 18 11 14 13 15 20 26 23 17 21 18 19 21 22 28 24 25 27 28 1.405 1.369 1.4417 1.502 1.8113 1.0291 1.031 1.516 1.5037 0.9709 0.9751 0.9715 0.984 0.9762 0.9806 1.8637 1.7448 1.8124 0.9724 1.656 1.9457 0.9621 0.9974 0.9623 1.8086 0.97 0.9625 0.9616 0.9789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 6 2 7 7 11 6 6 13 12 12 8 8 17 16 9 9 17 13 13 13 21 21 22 15 15 24 14 14 27 1 1 1 1 1 1 2 5 5 5 9 10 10 10 12 12 12 13 15 16 16 16 17 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 9 6 7 7 18 11 14 14 13 15 15 20 23 17 21 21 18 17 19 19 21 22 28 22 28 28 24 25 25 27 28 28 113.6164 108.6323 107.2569 108.9211 110.1861 108.075 125.7727 115.432 117.2069 109.6783 155.2416 109.6127 111.7994 107.3512 109.5185 104.5468 106.917 162.4781 159.2519 103.9214 107.7626 120.5965 156.6546 103.1738 107.1235 126.422 102.7786 122.5336 96.2087 106.7482 105.1504 121.0414 99.528 119.7108 105.5387 119.9274 108.0727 106.8649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 5 10 16 20 5 5 10 16 6 7 14 21 28 6 7 14 21 12 10 26 20 26 12 10 26 20 8 8 6 3 2 8 8 6 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.7439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0082 170.8811 172.0545 164.4182 180.3953 183.3257 175.9346 179.7811 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 2 2 7 7 11 11 6 15 6 13 12 12 12 12 12 8 21 8 8 8 17 17 17 16 16 13 13 21 21 22 22 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 9 9 10 10 10 10 12 12 12 12 13 13 13 15 15 16 16 16 16 16 16 16 16 17 17 20 20 20 20 20 20 2 2 2 5 5 5 5 5 5 9 10 10 10 10 12 12 12 12 18 18 26 26 26 26 13 13 15 15 20 20 20 23 23 17 17 20 20 20 20 20 20 18 18 26 26 26 26 26 26 9 9 9 6 7 6 7 6 7 18 11 14 11 14 13 15 13 15 17 19 27 28 27 28 20 20 23 23 21 22 28 24 25 18 18 13 22 28 13 22 28 9 19 14 27 14 27 14 27 -172.1231 -50.7305 65.8589 -152.2598 -20.676 83.6044 -144.8118 -35.304 96.2798 -30.6374 -16.0124 -134.1756 116.8324 -1.3308 93.1114 -20.322 -40.1671 -153.6005 54.0035 -170.7476 -81.1068 39.2766 161.5578 -78.0587 6.738 119.4657 17.7548 -98.3307 -48.27 -167.9503 58.8423 13.147 -100.9656 21.3107 -99.4674 -13.7837 115.3882 -112.4393 102.9682 -127.8599 4.3126 -17.6605 -140.9249 -65.535 62.5353 38.3872 166.4575 157.9728 -73.9568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0303739297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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2.321489 0.000000 1.441659 2.312276 2.287486 0.000000 1.502035 2.341403 2.355735 2.382894 0.000000 2.154687 3.231777 2.843863 2.526099 1.029074 0.000000 2.176021 2.460084 3.224836 2.975522 1.030983 1.684178 0.000000 2.886273 3.207081 4.053322 1.854074 3.228353 3.209928 3.307528 0.000000 2.868838 1.811331 4.056980 3.168084 3.310248 4.060397 2.893684 2.952280 0.000000 3.502301 3.312358 4.637839 4.145057 2.533342 3.007927 1.503711 3.894641 2.931745 0.000000 3.608740 3.120004 4.853462 4.102375 3.005520 3.560478 2.045913 3.610680 2.237705 0.971534 0.000000 3.435051 4.615109 3.950980 3.286093 2.543338 1.515969 3.046694 3.642573 5.286048 4.089544 4.653653 0.000000 3.849911 4.882024 4.594977 3.461960 2.996944 2.059156 3.260371 3.298385 5.227899 4.030178 4.492161 0.976235 0.000000 4.141871 4.143192 5.292023 4.572981 3.019778 3.186024 2.080464 4.059402 3.660346 0.983990 1.575536 3.933766 3.705797 0.000000 3.433655 4.739965 3.736309 3.052977 2.937483 2.001621 3.641698 3.657145 5.573670 4.831215 5.301957 0.980596 1.572170 4.774798 0.000000 3.648728 3.805153 4.900359 2.787090 3.722585 3.665607 3.558962 0.970868 3.117841 3.782547 3.408323 3.986657 3.440497 3.777424 4.164990 0.000000 3.637244 3.443796 4.968609 3.076402 3.723893 3.903999 3.357333 1.530516 2.366739 3.317655 2.741354 4.511913 4.045513 3.438278 4.796491 0.972425 0.000000 3.611437 2.727581 4.888128 3.729039 3.787934 4.409760 3.187041 3.013845 0.975137 2.815344 1.929806 5.494231 5.274314 3.364654 5.874770 2.864550 1.945697 0.000000 4.408156 3.350613 5.613637 4.522440 4.693894 5.358242 4.084387 3.782668 1.558545 3.584687 2.643410 6.454474 6.218375 4.130457 6.817114 3.582946 2.633318 0.962129 0.000000 4.738503 5.388440 5.802933 4.134039 4.010287 3.375155 3.858527 3.047030 5.088961 4.025098 4.205645 2.810095 1.863743 3.464547 3.308695 2.647383 3.254366 4.802221 5.640340 0.000000 4.243224 4.742399 5.408617 3.524244 3.767499 3.327240 3.590311 2.160056 4.296036 3.762333 3.738403 3.121517 2.300133 3.378850 3.499829 1.655988 2.308069 3.995025 4.805974 0.997382 0.000000 5.566591 6.229538 6.596143 4.805966 4.929148 4.250548 4.814923 3.590515 5.860017 4.942799 5.064873 3.490253 2.515703 4.337576 3.849603 3.117930 3.816256 5.517366 6.297176 0.962340 1.572909 0.000000 3.521090 4.849176 3.423028 2.812346 3.776723 3.179877 4.661917 3.869182 5.913312 6.001738 6.293603 2.751464 3.196470 6.141916 1.812445 4.633658 5.313538 6.382358 7.242168 4.584983 4.493157 4.989280 0.000000 2.775940 4.023133 2.788435 1.930973 3.333098 2.957333 4.199399 3.188734 5.087880 5.537753 5.717699 2.956457 3.336817 5.789355 2.192661 4.051898 4.649739 5.609091 6.430346 4.524177 4.231942 5.011591 0.969953 0.000000 3.824417 5.169541 3.365318 3.363380 4.159193 3.652961 5.129893 4.680968 6.446066 6.554008 6.893919 3.348377 3.958076 6.767400 2.437344 5.495933 6.112681 7.010605 7.855587 5.476616 5.406716 5.909127 0.962521 1.538655 0.000000 5.357559 5.618943 6.478946 5.463267 4.155728 3.893383 3.451410 4.633588 5.090102 2.719344 3.155490 3.978884 3.457040 1.744793 4.883082 4.147874 4.093359 4.649765 5.391996 2.763203 3.101799 3.417318 6.471293 6.321049 7.192286 0.000000 5.905255 6.274079 6.911091 6.092537 4.573557 4.215934 3.945299 5.422694 5.910934 3.317632 3.912869 4.136415 3.701553 2.375511 5.087079 5.002638 5.010413 5.532504 6.284120 3.280759 3.815961 3.857294 6.794453 6.758903 7.459367 0.961591 0.000000 5.132424 5.550623 6.253411 5.004207 4.033203 3.597992 3.507167 4.066647 5.089012 3.114025 3.470454 3.422586 2.733799 2.249914 4.254198 3.574167 3.730630 4.681294 5.479238 1.808599 2.282257 2.447880 5.808179 5.704580 6.589789 0.978852 1.558511 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5768,-.873,-.3571;-1.1811,-2.2067,-.1606;-2.8284,-.746,-.897;-1.544,-.191,.9127;-.5573,-.2336,-1.2559;-.4429,.7827,-1.1417;.3689,-.6829,-1.3128;.0093,-.0746,1.9184;.3109,-2.7513,.7101;1.7586,-1.2558,-1.3546;1.8876,-1.854,-.6;-.2673,2.2623,-.862;.4627,2.3898,-.2266;2.4453,-.5538,-1.2933;-1.0934,2.5262,-.4043;.954,-.0572,2.1416;1.2651,-.9494,1.9118;1.2332,-2.6774,1.018;1.4714,-3.5253,1.4053;1.9137,2.0749,.9;1.6184,1.2784,1.4226;2.2245,2.7253,1.5375;-2.646,2.366,.517;-2.5654,1.4444,.8084;-3.4857,2.416,.0492;3.4487,.8519,-1.0451;3.6744,1.4177,-1.7892;3.0146,1.4208,-.3772; 0.6236637 0.4964424 0.3790800 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.53D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 1.83495508e+00 1.92171499e-01 1.36493866e+00 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000583117 -0.001584762 0.002736107 -0.007862767 -0.001117238 -0.002270464 0.005881620 -0.004599174 0.001301935 0.002582329 0.009203604 -0.000661854 -0.000799893 0.000635006 0.002459003 -0.001990232 -0.002297866 -0.002699061 0.003838537 -0.000865430 -0.001613044 0.003975868 -0.003962193 -0.001114352 0.003087922 -0.003920661 -0.001093100 -0.000704705 -0.001345003 0.001357353 -0.001951837 0.001005435 -0.002994994 0.000096111 0.000097981 0.002201222 -0.000612719 0.002534489 -0.000294140 -0.000895394 -0.000036265 0.000082129 0.001959812 0.001162287 -0.000199699 -0.000647871 0.001981908 0.001240027 -0.003007300 -0.001424874 -0.001070420 0.000763381 0.003156993 0.003995815 -0.002447203 -0.000297818 -0.002355160 0.000622318 -0.002569617 0.003488025 -0.000173225 0.000830459 -0.001857059 0.000900210 0.003317937 -0.000096892 -0.000568114 0.002576065 0.002995739 -0.003212804 -0.000899694 -0.004884888 0.002062078 -0.003394068 0.000533422 0.000443782 -0.003154257 0.001831956 -0.002864468 0.002733250 0.000264983 0.002107680 0.002233507 -0.001282589 0.009203604 0.002588448 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.514954006828 -936.514954549278 -0.000000542450 -936.514954545023 0.000000004255 -936.514954558903 -0.000000013880 -936.514954559007 -0.000000000104 -936.514954559019 -0.000000000012 -936.514954559 6 9.336487203441e+02 -4.130052204514e+03 1.305337871296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT37673S Fri May 5 11:08:36 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.027127 -0.429039 -0.340466 -0.459329 -0.953925 0.527616 0.556020 0.266907 0.291084 -0.681591 0.316909 -0.711381 0.364799 0.429470 0.400163 -0.570855 0.344769 -0.661991 0.319065 -0.759692 0.411364 0.305830 -0.529887 0.276504 0.260233 -0.662809 0.272551 0.390553 -0.00000 -24.66366 -24.66092 -24.64189 -19.16860 -19.16826 -19.15717 -19.14491 -19.14437 -19.14013 -19.13775 -19.13735 -6.87626 -1.21454 -1.17481 -1.16442 -1.07072 -1.05791 -1.05014 -1.03836 -1.03558 -1.02696 -1.02191 -1.01896 -0.60304 -0.59320 -0.58557 -0.57466 -0.56239 -0.55921 -0.55454 -0.55209 -0.54990 -0.53350 -0.51368 -0.50845 -0.45931 -0.45126 -0.44788 -0.43542 -0.43136 -0.42151 -0.41619 -0.40988 -0.40221 -0.39915 -0.39155 -0.38649 -0.37984 -0.37210 -0.36154 -0.35527 -0.34315 -0.34278 -0.33869 -0.33359 -0.33255 -0.02020 0.00060 0.00971 0.03021 0.04844 0.05074 0.06359 0.07111 0.08792 0.09800 0.09814 0.10598 0.11822 0.12328 0.13037 0.13279 0.14009 0.14202 0.15462 0.15748 0.16495 0.17096 0.17639 0.17763 0.18215 0.19472 0.20259 0.20425 0.20699 0.21124 0.22323 0.22791 0.22995 0.23763 0.24183 0.24235 0.24284 0.25252 0.25857 0.26244 0.26480 0.27503 0.27935 0.28512 0.28894 0.29841 0.30192 0.30886 0.31380 0.31813 0.32767 0.33512 0.34704 0.35747 0.36525 0.37942 0.38368 0.39023 0.39604 0.41519 0.42061 0.44274 0.45163 0.46397 0.46925 0.48736 0.48952 0.50112 0.50747 0.51821 0.53286 0.53413 0.54117 0.55457 0.56535 0.58187 0.58590 0.58990 0.59127 0.59775 0.60693 0.62221 0.63595 0.64807 0.66563 0.67761 0.69127 0.78537 0.90460 0.92180 0.93850 0.94259 0.95687 0.96328 0.96513 0.97697 0.98727 1.00020 1.01638 1.02306 1.02938 1.03839 1.04643 1.05026 1.05823 1.06511 1.07019 1.07566 1.08626 1.09847 1.11540 1.11893 1.16080 1.18693 1.22421 1.24438 1.25006 1.26108 1.27571 1.28359 1.29116 1.29513 1.31116 1.31697 1.33064 1.33291 1.34108 1.35337 1.36143 1.37381 1.37473 1.39755 1.40662 1.40817 1.41538 1.42879 1.43250 1.45075 1.45216 1.46309 1.48412 1.48715 1.49974 1.50933 1.52372 1.54264 1.54950 1.56567 1.57766 1.60558 1.60969 1.61903 1.64181 1.65151 1.68167 1.69632 1.70069 1.71280 1.74661 1.74733 1.78064 1.80150 1.81531 1.84145 1.88390 1.95784 1.99131 1.99989 2.00017 2.00459 2.02515 2.08071 2.11152 2.14101 2.18997 2.21503 2.22373 2.24642 2.26138 2.27326 2.29332 2.30196 2.30623 2.33627 2.36190 2.37289 2.41126 2.43304 2.46596 2.49080 2.49716 2.52747 2.56608 2.63624 2.64700 2.66098 2.68524 2.70370 2.72961 2.74534 2.78687 2.80728 2.87411 2.87872 3.04584 3.05692 3.08565 3.09550 3.10783 3.11598 3.12365 3.13412 3.14461 3.15937 3.16436 3.18077 3.19577 3.22951 3.23821 3.27326 3.27973 3.28891 3.29920 3.30164 3.30724 3.32257 3.34750 3.46909 3.64364 3.66394 3.68205 3.68997 3.69239 3.71433 3.73376 3.77310 3.78537 3.80276 3.81201 3.81512 3.83285 3.84477 3.86868 3.87173 3.87539 3.89466 3.89995 3.90534 3.91435 3.92258 3.93512 3.95043 3.97795 4.07845 4.23362 4.25403 4.37219 4.63548 4.65742 4.95729 4.96944 4.97728 4.98886 5.00849 5.01746 5.06837 5.09222 5.34344 5.35808 5.36704 5.37823 5.38612 5.43040 5.46075 5.55670 5.61361 5.61986 5.63177 5.63545 5.66493 5.68463 5.70111 5.79653 6.32760 6.33237 6.36372 6.40418 6.43223 6.46562 6.56220 6.61284 6.66126 14.55163 49.85776 49.86101 49.87777 49.88198 49.89635 49.91704 49.93769 49.96373 66.82662 66.84236 66.85483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.960762 -0.408449 -0.295007 -0.457119 -0.895239 0.523991 0.538835 0.261028 0.292144 -0.686146 0.329882 -0.705481 0.367758 0.413253 0.384426 -0.565008 0.342187 -0.671208 0.323157 -0.725406 0.389284 0.303240 -0.569646 0.287329 0.269227 -0.648621 0.269616 0.371210 -0.00000 1.27042837e+00 4.30360367e-01 7.98947188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2291 1.0939 2.0307 3.9683 -72.0683 -61.7118 -78.1047 -1.7525 -0.0714 -6.6530 -1.4400 8.9165 -7.4765 -1.7525 -0.0714 -6.6530 -19.2076 -38.6625 -3.1791 39.9421 43.9545 -1.0037 15.5166 2.9859 32.5463 -1.3418 -1635.7988 -1074.7779 -643.9588 -38.4362 -32.7751 -4.2951 -64.5191 -21.9205 -17.5176 -382.0755 -342.6749 -278.8567 -63.3252 69.0693 45.6492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5149546 6.788E-9 1.264E-5 1.9662506,-3.9544529,1.9882023,0.4065722,5.3869798,4.821637 C01 [X(B1F3H16O8)] -0.5985031 1.4375133 -0.1134209 0.000018905 0.000047058 0.000006919 0.000003133 -0.000000711 -0.000006579 0.000010411 -0.000000490 0.000005639 -0.000011397 -0.000027274 0.000003034 -0.000004605 -0.000013231 -0.000009716 -0.000006031 -0.000006121 -0.000009826 0.000023490 0.000000032 0.000009199 -0.000006291 0.000007238 -0.000005064 -0.000014008 0.000012605 0.000007576 -0.000021502 0.000019190 -0.000011383 0.000003134 -0.000008167 0.000012643 0.000025758 0.000012761 0.000007683 -0.000003403 -0.000001082 -0.000006174 0.000013617 -0.000027960 -0.000010673 -0.000030797 0.000008373 0.000000651 0.000010474 -0.000010900 -0.000001118 -0.000007161 0.000000023 0.000002267 -0.000005283 -0.000017887 -0.000000824 0.000003127 0.000000525 0.000007954 -0.000014196 -0.000005645 0.000021183 -0.000008012 0.000006495 -0.000004148 0.000002293 -0.000001562 -0.000014305 0.000010366 -0.000013201 -0.000000517 0.000000945 0.000007817 0.000006032 0.000004520 0.000011931 -0.000019035 -0.000004343 0.000017554 0.000021866 -0.000000414 -0.000001261 -0.000003546 0.000007273 -0.000016109 -0.000009739 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5799,-1.5799,-.5445;-.5089,-2.0339,-1.3076;1.5443,-2.5309,-.345;1.171,-.4478,-1.2133;.0348,-1.1099,.7739;.5832,-.3759,1.2424;-.9676,-.8719,.8117;.1942,1.0823,-1.5906;-1.8622,-1.0075,-1.9369;-2.4031,-.4304,.8861;-2.7482,-.2906,-.0112;1.3923,.7612,1.8343;1.0034,1.6144,1.5625;-2.4993,.4191,1.3732;2.2675,.6944,1.397;-.494,1.7646,-1.5315;-1.3156,1.2865,-1.7362;-2.485,-.2573,-1.9227;-3.1253,-.4074,-2.625;-.1375,2.8962,.8352;-.3106,2.5429,-.0813;.1181,3.8183,.7333;3.5223,.2129,.181;2.9444,-.1258,-.5205;4.1311,-.5049,.3825;-2.3834,1.9746,2.1551;-2.332,2.027,3.1139;-1.5937,2.4335,1.8028; Gaussian 16 GINC-CIBELES2-239 LAMSABHI Optimization 8h2O-BF3/ CONF48 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5799,-1.5799,-.5445;-.5089,-2.0339,-1.3076;1.5443,-2.5309,-.345;1.171,-.4478,-1.2133;.0348,-1.1099,.7739;.5832,-.3759,1.2424;-.9676,-.8719,.8117;.1942,1.0823,-1.5906;-1.8622,-1.0075,-1.9369;-2.4031,-.4304,.8861;-2.7482,-.2906,-.0112;1.3923,.7612,1.8343;1.0034,1.6144,1.5625;-2.4993,.4191,1.3732;2.2675,.6944,1.397;-.494,1.7646,-1.5315;-1.3156,1.2865,-1.7362;-2.485,-.2573,-1.9227;-3.1253,-.4074,-2.625;-.1375,2.8962,.8352;-.3106,2.5429,-.0813;.1181,3.8183,.7333;3.5223,.2129,.181;2.9444,-.1258,-.5205;4.1311,-.5049,.3825;-2.3834,1.9746,2.1551;-2.332,2.027,3.1139;-1.5938,2.4335,1.8028; Optimization 8h2O-BF3/ CONF48 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF48/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 9 6 7 12 10 16 18 11 14 13 15 20 26 23 17 21 18 19 21 22 28 24 25 27 28 1.405 1.369 1.4417 1.502 1.8113 1.0291 1.031 1.516 1.5037 0.9709 0.9751 0.9715 0.984 0.9762 0.9806 1.8637 1.7448 1.8124 0.9724 1.656 1.9457 0.9621 0.9974 0.9623 1.8086 0.97 0.9625 0.9616 0.9789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 6 2 7 7 11 6 6 13 12 12 8 8 17 16 9 9 17 13 13 13 21 21 22 15 15 24 14 14 27 1 1 1 1 1 1 2 5 5 5 9 10 10 10 12 12 12 13 15 16 16 16 17 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 9 6 7 7 18 11 14 14 13 15 15 20 23 17 21 21 18 17 19 19 21 22 28 22 28 28 24 25 25 27 28 28 113.6164 108.6323 107.2569 108.9211 110.1861 108.075 125.7727 115.432 117.2069 109.6783 155.2416 109.6127 111.7994 107.3512 109.5185 104.5468 106.917 162.4781 159.2519 103.9214 107.7626 120.5965 156.6546 103.1738 107.1235 126.422 102.7786 122.5336 96.2087 106.7482 105.1504 121.0414 99.528 119.7108 105.5387 119.9274 108.0727 106.8649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 10 16 20 5 5 10 16 20 6 7 14 21 28 6 7 14 21 28 12 10 26 20 26 12 10 26 20 26 8 8 6 3 2 8 8 6 3 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.7439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0082 170.8811 172.0545 164.4182 180.3953 183.3257 175.9346 179.7811 182.9245 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 2 2 7 7 11 11 6 15 6 13 12 12 12 12 12 8 21 8 8 8 17 17 17 16 16 13 13 21 21 22 22 15 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 9 9 10 10 10 10 12 12 12 12 13 13 13 15 15 16 16 16 16 16 16 16 16 17 17 20 20 20 20 20 20 23 2 2 2 5 5 5 5 5 5 9 10 10 10 10 12 12 12 12 18 18 26 26 26 26 13 13 15 15 20 20 20 23 23 17 17 20 20 20 20 20 20 18 18 26 26 26 26 26 26 24 9 9 9 6 7 6 7 6 7 18 11 14 11 14 13 15 13 15 17 19 27 28 27 28 20 20 23 23 21 22 28 24 25 18 18 13 22 28 13 22 28 9 19 14 27 14 27 14 27 25 -172.1231 -50.7305 65.8589 -152.2598 -20.676 83.6044 -144.8118 -35.304 96.2798 -30.6374 -16.0124 -134.1756 116.8324 -1.3308 93.1114 -20.322 -40.1671 -153.6005 54.0035 -170.7476 -81.1068 39.2766 161.5578 -78.0587 6.738 119.4657 17.7548 -98.3307 -48.27 -167.9503 58.8423 13.147 -100.9656 21.3107 -99.4674 -13.7837 115.3882 -112.4393 102.9682 -127.8599 4.3126 -17.6605 -140.9249 -65.535 62.5353 38.3872 166.4575 157.9728 -73.9568 -124.6311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00042 0.00058 0.00081 0.00092 0.00218 0.00270 0.00342 0.00377 0.00479 0.00507 0.00546 0.00603 0.00649 0.00748 0.00884 0.00895 0.00994 0.01021 0.01118 0.01222 0.01280 0.01430 0.01458 0.01525 0.01614 0.01747 0.01827 0.01983 0.02048 0.02263 0.02425 0.02670 0.02738 0.02827 0.03032 0.03295 0.03672 0.03968 0.04282 0.04889 0.05186 0.05546 0.06396 0.06927 0.07364 0.07697 0.07968 0.08969 0.09398 0.09690 0.10757 0.10837 0.13075 0.15172 0.19027 0.23364 0.26583 0.28698 0.30559 0.33967 0.37601 0.40619 0.43149 0.45470 0.46851 0.47537 0.48070 0.49079 0.49495 0.49837 0.50451 0.50625 0.53917 0.53935 0.54105 0.54157 0.59168 Angle between quadratic step and forces= 72.90 degrees. 1 2 3 0.00091972 0.00000112 0.00000000 0.00000097 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.65503 2.58708 2.72434 2.83843 3.42292 1.94467 1.94828 2.86477 2.84160 1.83468 1.84274 1.83593 1.85947 1.84482 1.85306 3.52196 3.29718 3.42502 1.83762 3.12936 3.67683 1.81816 1.88478 1.81856 3.41776 1.83294 1.81890 1.81714 1.84976 1.98298 1.89599 1.87199 1.90103 1.92311 1.88626 2.19515 2.01467 2.04565 1.91425 2.70948 1.91310 1.95127 1.87363 1.91146 1.82469 1.86605 2.83578 2.77947 1.81377 1.88081 2.10481 2.73414 1.80072 1.86966 2.20648 1.79383 2.13861 1.67916 1.86311 1.83522 2.11257 1.73709 2.08935 1.84200 2.09313 1.88623 1.86514 3.06731 3.10683 2.98244 3.00292 2.86964 3.14849 3.19964 3.07064 3.13777 3.19263 -3.00411 -0.88541 1.14945 -2.65743 -0.36086 1.45917 -2.52744 -0.61617 1.68040 -0.53472 -0.27947 -2.34181 2.03911 -0.02323 1.62510 -0.35469 -0.70105 -2.68083 0.94254 -2.98011 -1.41558 0.68551 2.81972 -1.36238 0.11760 2.08507 0.30988 -1.71619 -0.84247 -2.93129 1.02699 0.22946 -1.76218 0.37194 -1.73603 -0.24057 2.01390 -1.96244 1.79713 -2.23158 0.07527 -0.30823 -2.45960 -1.14380 1.09145 0.66998 2.90523 2.75715 -1.29079 -2.17522 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00019 0.00005 0.00050 -0.00008 -0.00016 0.00038 0.00059 -0.00003 -0.00004 -0.00003 -0.00009 0.00002 -0.00011 -0.00034 0.00079 0.00089 0.00001 -0.00006 -0.00018 -0.00001 0.00003 0.00001 -0.00038 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00004 -0.00006 0.00006 -0.00009 0.00011 0.00072 -0.00003 0.00010 -0.00009 0.00000 0.00030 0.00004 0.00004 -0.00053 0.00001 -0.00011 0.00037 -0.00009 0.00013 -0.00000 -0.00054 0.00044 -0.00052 0.00005 -0.00027 0.00032 -0.00064 -0.00014 -0.00020 0.00035 0.00044 -0.00026 0.00234 0.00014 0.00018 -0.00082 -0.00001 -0.00019 0.00009 0.00005 0.00026 0.00047 -0.00025 0.00002 -0.00034 -0.00028 0.00000 -0.00115 -0.00108 -0.00101 0.00021 0.00014 0.00027 0.00021 0.00018 0.00012 0.00250 0.00035 0.00007 0.00033 0.00005 -0.00057 -0.00021 -0.00049 -0.00013 -0.00136 -0.00201 0.00070 0.00012 0.00037 -0.00021 0.00077 0.00047 0.00205 0.00269 -0.00039 -0.00000 -0.00000 -0.00278 -0.00380 0.00071 0.00095 -0.00017 -0.00089 -0.00026 -0.00024 -0.00096 -0.00032 -0.00064 0.00003 -0.00037 -0.00061 0.00002 -0.00023 0.00037 0.00013 -0.00254 0.00006 -0.00001 -0.00019 0.00005 0.00050 -0.00008 -0.00016 0.00038 0.00059 -0.00003 -0.00004 -0.00003 -0.00009 0.00002 -0.00011 -0.00034 0.00079 0.00089 0.00001 -0.00006 -0.00018 -0.00001 0.00003 0.00001 -0.00038 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00004 -0.00006 0.00006 -0.00009 0.00011 0.00072 -0.00003 0.00010 -0.00009 0.00000 0.00030 0.00004 0.00004 -0.00053 0.00001 -0.00011 0.00037 -0.00009 0.00013 -0.00000 -0.00054 0.00044 -0.00052 0.00005 -0.00027 0.00032 -0.00064 -0.00014 -0.00020 0.00035 0.00044 -0.00026 0.00234 0.00014 0.00018 -0.00082 -0.00001 -0.00019 0.00009 0.00005 0.00026 0.00047 -0.00025 0.00002 -0.00034 -0.00028 0.00000 -0.00115 -0.00108 -0.00101 0.00021 0.00014 0.00027 0.00021 0.00018 0.00012 0.00250 0.00035 0.00007 0.00033 0.00005 -0.00057 -0.00021 -0.00049 -0.00013 -0.00136 -0.00201 0.00070 0.00012 0.00037 -0.00021 0.00077 0.00047 0.00205 0.00269 -0.00039 -0.00000 -0.00000 -0.00278 -0.00380 0.00071 0.00095 -0.00017 -0.00089 -0.00026 -0.00024 -0.00096 -0.00032 -0.00064 0.00003 -0.00037 -0.00061 0.00002 -0.00023 0.00037 0.00013 -0.00254 2.65509 2.58707 2.72415 2.83848 3.42341 1.94459 1.94812 2.86515 2.84219 1.83465 1.84270 1.83590 1.85938 1.84484 1.85295 3.52162 3.29797 3.42591 1.83763 3.12930 3.67666 1.81815 1.88480 1.81857 3.41738 1.83293 1.81887 1.81713 1.84977 1.98300 1.89595 1.87193 1.90109 1.92302 1.88637 2.19587 2.01464 2.04574 1.91416 2.70948 1.91340 1.95131 1.87367 1.91093 1.82470 1.86594 2.83615 2.77938 1.81390 1.88081 2.10427 2.73457 1.80020 1.86971 2.20621 1.79415 2.13797 1.67902 1.86291 1.83557 2.11301 1.73683 2.09169 1.84213 2.09331 1.88540 1.86514 3.06712 3.10692 2.98249 3.00317 2.87011 3.14824 3.19966 3.07030 3.13749 3.19264 -3.00526 -0.88650 1.14844 -2.65723 -0.36072 1.45944 -2.52724 -0.61599 1.68052 -0.53223 -0.27912 -2.34174 2.03944 -0.02318 1.62453 -0.35490 -0.70154 -2.68097 0.94118 -2.98212 -1.41488 0.68563 2.82009 -1.36259 0.11837 2.08554 0.31193 -1.71350 -0.84286 -2.93129 1.02699 0.22667 -1.76598 0.37265 -1.73508 -0.24075 2.01301 -1.96269 1.79689 -2.23254 0.07494 -0.30887 -2.45958 -1.14417 1.09084 0.67000 2.90500 2.75752 -1.29066 -2.17776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.004686 0.000920 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.025769e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.5811245473 28 28 28 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) -0.0304662326 0.000000 1.404982 0.000000 1.369024 2.321489 0.000000 1.441659 2.312276 2.287486 0.000000 1.502035 2.341403 2.355735 2.382894 0.000000 2.154687 3.231777 2.843863 2.526099 1.029074 0.000000 2.176021 2.460084 3.224836 2.975522 1.030983 1.684178 0.000000 2.886273 3.207081 4.053322 1.854074 3.228353 3.209928 3.307528 0.000000 2.868838 1.811331 4.056980 3.168084 3.310248 4.060397 2.893684 2.952280 0.000000 3.502301 3.312358 4.637839 4.145057 2.533342 3.007927 1.503711 3.894641 2.931745 0.000000 3.608740 3.120004 4.853462 4.102375 3.005520 3.560478 2.045913 3.610680 2.237705 0.971534 0.000000 3.435051 4.615109 3.950980 3.286093 2.543338 1.515969 3.046694 3.642573 5.286048 4.089544 4.653653 0.000000 3.849911 4.882024 4.594977 3.461960 2.996944 2.059156 3.260371 3.298385 5.227899 4.030178 4.492161 0.976235 0.000000 4.141871 4.143192 5.292023 4.572981 3.019778 3.186024 2.080464 4.059402 3.660346 0.983990 1.575536 3.933766 3.705797 0.000000 3.433655 4.739965 3.736309 3.052977 2.937483 2.001621 3.641698 3.657145 5.573670 4.831215 5.301957 0.980596 1.572170 4.774798 0.000000 3.648728 3.805153 4.900359 2.787090 3.722585 3.665607 3.558962 0.970868 3.117841 3.782547 3.408323 3.986657 3.440497 3.777424 4.164990 0.000000 3.637244 3.443796 4.968609 3.076402 3.723893 3.903999 3.357333 1.530516 2.366739 3.317655 2.741354 4.511913 4.045513 3.438278 4.796491 0.972425 0.000000 3.611437 2.727581 4.888128 3.729039 3.787934 4.409760 3.187041 3.013845 0.975137 2.815344 1.929806 5.494231 5.274314 3.364654 5.874770 2.864550 1.945697 0.000000 4.408156 3.350613 5.613637 4.522440 4.693894 5.358242 4.084387 3.782668 1.558545 3.584687 2.643410 6.454474 6.218375 4.130457 6.817114 3.582946 2.633318 0.962129 0.000000 4.738503 5.388440 5.802933 4.134039 4.010287 3.375155 3.858527 3.047030 5.088961 4.025098 4.205645 2.810095 1.863743 3.464547 3.308695 2.647383 3.254366 4.802221 5.640340 0.000000 4.243224 4.742399 5.408617 3.524244 3.767499 3.327240 3.590311 2.160056 4.296036 3.762333 3.738403 3.121517 2.300133 3.378850 3.499829 1.655988 2.308069 3.995025 4.805974 0.997382 0.000000 5.566591 6.229538 6.596143 4.805966 4.929148 4.250548 4.814923 3.590515 5.860017 4.942799 5.064873 3.490253 2.515703 4.337576 3.849603 3.117930 3.816256 5.517366 6.297176 0.962340 1.572909 0.000000 3.521090 4.849176 3.423028 2.812346 3.776723 3.179877 4.661917 3.869182 5.913312 6.001738 6.293603 2.751464 3.196470 6.141916 1.812445 4.633658 5.313538 6.382358 7.242168 4.584983 4.493157 4.989280 0.000000 2.775940 4.023133 2.788435 1.930973 3.333098 2.957333 4.199399 3.188734 5.087880 5.537753 5.717699 2.956457 3.336817 5.789355 2.192661 4.051898 4.649739 5.609091 6.430346 4.524177 4.231942 5.011591 0.969953 0.000000 3.824417 5.169541 3.365318 3.363380 4.159193 3.652961 5.129893 4.680968 6.446066 6.554008 6.893919 3.348377 3.958076 6.767400 2.437344 5.495933 6.112681 7.010605 7.855587 5.476616 5.406716 5.909127 0.962521 1.538655 0.000000 5.357559 5.618943 6.478946 5.463267 4.155728 3.893383 3.451410 4.633588 5.090102 2.719344 3.155490 3.978884 3.457040 1.744793 4.883082 4.147874 4.093359 4.649765 5.391996 2.763203 3.101799 3.417318 6.471293 6.321049 7.192286 0.000000 5.905255 6.274079 6.911091 6.092537 4.573557 4.215934 3.945299 5.422694 5.910934 3.317632 3.912869 4.136415 3.701553 2.375511 5.087079 5.002638 5.010413 5.532504 6.284120 3.280759 3.815961 3.857294 6.794453 6.758903 7.459367 0.961591 0.000000 5.132424 5.550623 6.253411 5.004207 4.033203 3.597992 3.507167 4.066647 5.089012 3.114025 3.470454 3.422586 2.733799 2.249914 4.254198 3.574167 3.730630 4.681294 5.479238 1.808599 2.282257 2.447880 5.808179 5.704580 6.589789 0.978852 1.558511 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5768,-.873,-.3571;-1.1811,-2.2067,-.1606;-2.8284,-.746,-.897;-1.544,-.191,.9127;-.5573,-.2336,-1.2559;-.4429,.7827,-1.1417;.3689,-.6829,-1.3128;.0093,-.0746,1.9184;.3109,-2.7513,.7101;1.7586,-1.2558,-1.3546;1.8876,-1.854,-.6;-.2673,2.2623,-.862;.4627,2.3898,-.2266;2.4453,-.5538,-1.2933;-1.0934,2.5262,-.4043;.954,-.0572,2.1416;1.2651,-.9494,1.9118;1.2332,-2.6774,1.018;1.4714,-3.5253,1.4053;1.9137,2.0749,.9;1.6184,1.2784,1.4226;2.2245,2.7253,1.5375;-2.646,2.366,.517;-2.5654,1.4444,.8084;-3.4857,2.416,.0492;3.4487,.8519,-1.0451;3.6744,1.4177,-1.7892;3.0146,1.4208,-.3772; 0.6236637 0.4964424 0.3790800 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= 360 RedAO= T EigKep= 1.53D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514954559040 -936.514954559 1 9.336487213774e+02 -4.130052201589e+03 1.305337867338e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.47% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.00D+01 9.43D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.54D+00 1.76D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.96D-02 1.75D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.34D-04 1.19D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.21D-07 4.15D-05. 62 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.09D-10 1.17D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.62D-13 3.14D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.04D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 489 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.660 -0.876 87.935 -0.419 -0.680 75.566 101.421 -0.860 102.810 1.191 -1.014 92.758 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7307.600S Fri May 5 11:23:50 2023 -24.66366 -24.66092 -24.64189 -19.16860 -19.16826 -19.15717 -19.14491 -19.14437 -19.14013 -19.13775 -19.13735 -6.87626 -1.21454 -1.17481 -1.16442 -1.07072 -1.05791 -1.05014 -1.03836 -1.03558 -1.02696 -1.02191 -1.01896 -0.60304 -0.59320 -0.58557 -0.57466 -0.56239 -0.55921 -0.55454 -0.55209 -0.54990 -0.53350 -0.51368 -0.50845 -0.45931 -0.45126 -0.44788 -0.43542 -0.43136 -0.42151 -0.41619 -0.40988 -0.40221 -0.39915 -0.39155 -0.38649 -0.37984 -0.37210 -0.36154 -0.35527 -0.34315 -0.34278 -0.33869 -0.33359 -0.33255 -0.02020 0.00060 0.00971 0.03021 0.04844 0.05074 0.06359 0.07111 0.08792 0.09800 0.09814 0.10598 0.11822 0.12328 0.13037 0.13279 0.14009 0.14202 0.15462 0.15748 0.16495 0.17096 0.17639 0.17763 0.18215 0.19472 0.20259 0.20425 0.20699 0.21124 0.22323 0.22791 0.22995 0.23763 0.24183 0.24235 0.24284 0.25252 0.25857 0.26244 0.26480 0.27503 0.27935 0.28512 0.28894 0.29841 0.30192 0.30886 0.31380 0.31813 0.32767 0.33512 0.34704 0.35747 0.36525 0.37942 0.38368 0.39023 0.39604 0.41519 0.42061 0.44274 0.45163 0.46397 0.46925 0.48736 0.48952 0.50112 0.50747 0.51821 0.53286 0.53413 0.54117 0.55457 0.56535 0.58187 0.58590 0.58990 0.59127 0.59775 0.60693 0.62221 0.63595 0.64807 0.66563 0.67761 0.69127 0.78537 0.90460 0.92180 0.93850 0.94259 0.95687 0.96328 0.96513 0.97697 0.98727 1.00020 1.01638 1.02306 1.02938 1.03839 1.04643 1.05026 1.05823 1.06511 1.07019 1.07566 1.08626 1.09847 1.11540 1.11893 1.16080 1.18693 1.22421 1.24438 1.25006 1.26108 1.27571 1.28359 1.29116 1.29513 1.31116 1.31697 1.33064 1.33291 1.34108 1.35337 1.36143 1.37381 1.37473 1.39755 1.40662 1.40817 1.41538 1.42879 1.43250 1.45075 1.45216 1.46309 1.48412 1.48715 1.49974 1.50933 1.52372 1.54264 1.54950 1.56567 1.57766 1.60558 1.60969 1.61903 1.64181 1.65151 1.68167 1.69632 1.70069 1.71280 1.74661 1.74733 1.78064 1.80150 1.81531 1.84145 1.88390 1.95784 1.99131 1.99989 2.00017 2.00459 2.02515 2.08071 2.11152 2.14101 2.18997 2.21503 2.22373 2.24642 2.26138 2.27326 2.29332 2.30196 2.30623 2.33627 2.36190 2.37289 2.41126 2.43304 2.46596 2.49080 2.49716 2.52747 2.56608 2.63624 2.64700 2.66098 2.68524 2.70370 2.72961 2.74534 2.78687 2.80728 2.87411 2.87872 3.04584 3.05692 3.08565 3.09550 3.10783 3.11598 3.12365 3.13412 3.14461 3.15937 3.16436 3.18077 3.19577 3.22951 3.23821 3.27326 3.27973 3.28891 3.29920 3.30164 3.30724 3.32257 3.34750 3.46909 3.64364 3.66394 3.68205 3.68997 3.69239 3.71433 3.73376 3.77310 3.78537 3.80276 3.81201 3.81512 3.83285 3.84477 3.86868 3.87173 3.87539 3.89466 3.89995 3.90534 3.91435 3.92258 3.93512 3.95043 3.97795 4.07845 4.23362 4.25403 4.37219 4.63548 4.65742 4.95729 4.96944 4.97728 4.98886 5.00849 5.01746 5.06837 5.09222 5.34344 5.35808 5.36704 5.37823 5.38612 5.43040 5.46075 5.55670 5.61360 5.61986 5.63177 5.63545 5.66493 5.68463 5.70111 5.79653 6.32760 6.33237 6.36372 6.40418 6.43223 6.46562 6.56220 6.61284 6.66126 14.55163 49.85776 49.86101 49.87777 49.88198 49.89635 49.91704 49.93769 49.96373 66.82662 66.84236 66.85483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.960763 -0.408449 -0.295007 -0.457119 -0.895240 0.523991 0.538835 0.261028 0.292144 -0.686146 0.329882 -0.705481 0.367758 0.413253 0.384426 -0.565008 0.342187 -0.671208 0.323157 -0.725406 0.389284 0.303240 -0.569646 0.287329 0.269227 -0.648620 0.269616 0.371210 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.960763 -0.408449 -0.295007 -0.457119 0.167587 0.056989 0.046703 0.038207 -0.055906 -0.032882 -0.013091 -0.007794 -0.00000 1.27042830e+00 4.30359984e-01 7.98946854e-01 8.86597109e+01 -8.75773796e-01 8.79354874e+01 -4.19294288e-01 -6.80251245e-01 7.55657218e+01 -3.7526 -0.0004 0.0003 0.0012 3.8422 4.1279 33.4841 41.5004 51.6153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4764 41.4871 51.6100 61.4007 70.2415 78.7250 85.0988 96.9493 112.4489 151.3616 161.8281 166.8122 182.5065 188.1403 195.6520 223.5445 232.5066 240.5693 243.9120 253.1001 273.6698 280.0505 305.8633 316.6711 332.7893 355.2080 375.8789 389.3982 406.1771 427.3016 480.3388 497.1786 505.6407 514.6819 522.4387 553.2718 569.3739 598.1165 634.9999 667.3426 701.5228 723.3221 735.0859 761.5945 774.5591 860.2511 913.2001 921.3505 1002.5889 1010.7726 1052.7850 1136.4006 1178.3800 1377.3304 1626.4379 1634.7417 1643.3854 1659.5215 1679.7946 1683.2473 1714.0941 1808.2332 2537.1665 2700.1442 3188.9080 3440.4978 3515.8472 3544.6845 3613.9258 3628.9463 3671.5894 3702.1092 3725.5887 3740.8056 3873.3705 3882.5458 3884.2129 3885.0908 5.3093 5.1139 6.4247 6.4166 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3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5799,-1.5799,-.5445;-.5089,-2.0339,-1.3076;1.5443,-2.5309,-.345;1.171,-.4478,-1.2133;.0348,-1.1099,.7739;.5832,-.3759,1.2424;-.9676,-.8719,.8117;.1942,1.0823,-1.5906;-1.8622,-1.0075,-1.9369;-2.4031,-.4304,.8861;-2.7482,-.2906,-.0112;1.3923,.7612,1.8343;1.0034,1.6144,1.5625;-2.4993,.4191,1.3732;2.2675,.6944,1.397;-.494,1.7646,-1.5315;-1.3156,1.2865,-1.7362;-2.485,-.2573,-1.9227;-3.1253,-.4074,-2.625;-.1375,2.8962,.8352;-.3106,2.5429,-.0813;.1181,3.8183,.7333;3.5223,.2129,.181;2.9444,-.1258,-.5205;4.1311,-.5049,.3825;-2.3834,1.9746,2.1551;-2.332,2.027,3.1139;-1.5938,2.4335,1.8028; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF48 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.5811245473 28 28 28 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) -0.0304662326 0.000000 1.404982 0.000000 1.369024 2.321489 0.000000 1.441659 2.312276 2.287486 0.000000 1.502035 2.341403 2.355735 2.382894 0.000000 2.154687 3.231777 2.843863 2.526099 1.029074 0.000000 2.176021 2.460084 3.224836 2.975522 1.030983 1.684178 0.000000 2.886273 3.207081 4.053322 1.854074 3.228353 3.209928 3.307528 0.000000 2.868838 1.811331 4.056980 3.168084 3.310248 4.060397 2.893684 2.952280 0.000000 3.502301 3.312358 4.637839 4.145057 2.533342 3.007927 1.503711 3.894641 2.931745 0.000000 3.608740 3.120004 4.853462 4.102375 3.005520 3.560478 2.045913 3.610680 2.237705 0.971534 0.000000 3.435051 4.615109 3.950980 3.286093 2.543338 1.515969 3.046694 3.642573 5.286048 4.089544 4.653653 0.000000 3.849911 4.882024 4.594977 3.461960 2.996944 2.059156 3.260371 3.298385 5.227899 4.030178 4.492161 0.976235 0.000000 4.141871 4.143192 5.292023 4.572981 3.019778 3.186024 2.080464 4.059402 3.660346 0.983990 1.575536 3.933766 3.705797 0.000000 3.433655 4.739965 3.736309 3.052977 2.937483 2.001621 3.641698 3.657145 5.573670 4.831215 5.301957 0.980596 1.572170 4.774798 0.000000 3.648728 3.805153 4.900359 2.787090 3.722585 3.665607 3.558962 0.970868 3.117841 3.782547 3.408323 3.986657 3.440497 3.777424 4.164990 0.000000 3.637244 3.443796 4.968609 3.076402 3.723893 3.903999 3.357333 1.530516 2.366739 3.317655 2.741354 4.511913 4.045513 3.438278 4.796491 0.972425 0.000000 3.611437 2.727581 4.888128 3.729039 3.787934 4.409760 3.187041 3.013845 0.975137 2.815344 1.929806 5.494231 5.274314 3.364654 5.874770 2.864550 1.945697 0.000000 4.408156 3.350613 5.613637 4.522440 4.693894 5.358242 4.084387 3.782668 1.558545 3.584687 2.643410 6.454474 6.218375 4.130457 6.817114 3.582946 2.633318 0.962129 0.000000 4.738503 5.388440 5.802933 4.134039 4.010287 3.375155 3.858527 3.047030 5.088961 4.025098 4.205645 2.810095 1.863743 3.464547 3.308695 2.647383 3.254366 4.802221 5.640340 0.000000 4.243224 4.742399 5.408617 3.524244 3.767499 3.327240 3.590311 2.160056 4.296036 3.762333 3.738403 3.121517 2.300133 3.378850 3.499829 1.655988 2.308069 3.995025 4.805974 0.997382 0.000000 5.566591 6.229538 6.596143 4.805966 4.929148 4.250548 4.814923 3.590515 5.860017 4.942799 5.064873 3.490253 2.515703 4.337576 3.849603 3.117930 3.816256 5.517366 6.297176 0.962340 1.572909 0.000000 3.521090 4.849176 3.423028 2.812346 3.776723 3.179877 4.661917 3.869182 5.913312 6.001738 6.293603 2.751464 3.196470 6.141916 1.812445 4.633658 5.313538 6.382358 7.242168 4.584983 4.493157 4.989280 0.000000 2.775940 4.023133 2.788435 1.930973 3.333098 2.957333 4.199399 3.188734 5.087880 5.537753 5.717699 2.956457 3.336817 5.789355 2.192661 4.051898 4.649739 5.609091 6.430346 4.524177 4.231942 5.011591 0.969953 0.000000 3.824417 5.169541 3.365318 3.363380 4.159193 3.652961 5.129893 4.680968 6.446066 6.554008 6.893919 3.348377 3.958076 6.767400 2.437344 5.495933 6.112681 7.010605 7.855587 5.476616 5.406716 5.909127 0.962521 1.538655 0.000000 5.357559 5.618943 6.478946 5.463267 4.155728 3.893383 3.451410 4.633588 5.090102 2.719344 3.155490 3.978884 3.457040 1.744793 4.883082 4.147874 4.093359 4.649765 5.391996 2.763203 3.101799 3.417318 6.471293 6.321049 7.192286 0.000000 5.905255 6.274079 6.911091 6.092537 4.573557 4.215934 3.945299 5.422694 5.910934 3.317632 3.912869 4.136415 3.701553 2.375511 5.087079 5.002638 5.010413 5.532504 6.284120 3.280759 3.815961 3.857294 6.794453 6.758903 7.459367 0.961591 0.000000 5.132424 5.550623 6.253411 5.004207 4.033203 3.597992 3.507167 4.066647 5.089012 3.114025 3.470454 3.422586 2.733799 2.249914 4.254198 3.574167 3.730630 4.681294 5.479238 1.808599 2.282257 2.447880 5.808179 5.704580 6.589789 0.978852 1.558511 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5768,-.873,-.3571;-1.1811,-2.2067,-.1606;-2.8284,-.746,-.897;-1.544,-.191,.9127;-.5573,-.2336,-1.2559;-.4429,.7827,-1.1417;.3689,-.6829,-1.3128;.0093,-.0746,1.9184;.3109,-2.7513,.7101;1.7586,-1.2558,-1.3546;1.8876,-1.854,-.6;-.2673,2.2623,-.862;.4627,2.3898,-.2266;2.4453,-.5538,-1.2933;-1.0934,2.5262,-.4043;.954,-.0572,2.1416;1.2651,-.9494,1.9118;1.2332,-2.6774,1.018;1.4714,-3.5253,1.4053;1.9137,2.0749,.9;1.6184,1.2784,1.4226;2.2245,2.7253,1.5375;-2.646,2.366,.517;-2.5654,1.4444,.8084;-3.4857,2.416,.0492;3.4487,.8519,-1.0451;3.6744,1.4177,-1.7892;3.0146,1.4208,-.3772; 0.6236637 0.4964424 0.3790800 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= 360 RedAO= T EigKep= 1.53D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514954558974 -936.514954559 1 9.336487191194e+02 -4.130052199851e+03 1.305337867858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT73S Fri May 5 11:24:00 2023 -24.66366 -24.66092 -24.64189 -19.16860 -19.16826 -19.15717 -19.14491 -19.14437 -19.14013 -19.13775 -19.13735 -6.87626 -1.21454 -1.17481 -1.16442 -1.07072 -1.05791 -1.05014 -1.03836 -1.03558 -1.02696 -1.02191 -1.01896 -0.60304 -0.59320 -0.58557 -0.57466 -0.56239 -0.55921 -0.55454 -0.55209 -0.54990 -0.53350 -0.51368 -0.50845 -0.45931 -0.45126 -0.44788 -0.43542 -0.43136 -0.42151 -0.41619 -0.40988 -0.40221 -0.39915 -0.39155 -0.38649 -0.37984 -0.37210 -0.36154 -0.35527 -0.34315 -0.34278 -0.33869 -0.33359 -0.33255 -0.02020 0.00060 0.00971 0.03021 0.04844 0.05074 0.06359 0.07111 0.08792 0.09800 0.09814 0.10598 0.11822 0.12328 0.13037 0.13279 0.14009 0.14202 0.15462 0.15748 0.16495 0.17096 0.17639 0.17763 0.18215 0.19472 0.20259 0.20425 0.20699 0.21124 0.22323 0.22791 0.22995 0.23763 0.24183 0.24235 0.24284 0.25252 0.25857 0.26244 0.26480 0.27503 0.27935 0.28512 0.28894 0.29841 0.30192 0.30886 0.31380 0.31813 0.32767 0.33512 0.34704 0.35747 0.36525 0.37942 0.38368 0.39023 0.39604 0.41519 0.42061 0.44274 0.45163 0.46397 0.46925 0.48736 0.48952 0.50112 0.50747 0.51821 0.53286 0.53413 0.54117 0.55457 0.56535 0.58187 0.58590 0.58990 0.59127 0.59775 0.60693 0.62221 0.63595 0.64807 0.66563 0.67761 0.69127 0.78537 0.90460 0.92180 0.93850 0.94259 0.95687 0.96328 0.96513 0.97697 0.98727 1.00020 1.01638 1.02306 1.02938 1.03839 1.04643 1.05026 1.05823 1.06511 1.07019 1.07566 1.08626 1.09847 1.11540 1.11893 1.16080 1.18693 1.22421 1.24438 1.25006 1.26108 1.27571 1.28359 1.29116 1.29513 1.31116 1.31697 1.33064 1.33291 1.34108 1.35337 1.36143 1.37381 1.37473 1.39755 1.40662 1.40817 1.41538 1.42879 1.43250 1.45075 1.45216 1.46309 1.48412 1.48715 1.49974 1.50933 1.52372 1.54264 1.54950 1.56567 1.57766 1.60558 1.60969 1.61903 1.64181 1.65151 1.68167 1.69632 1.70069 1.71280 1.74661 1.74733 1.78064 1.80150 1.81531 1.84145 1.88390 1.95784 1.99131 1.99989 2.00017 2.00459 2.02515 2.08071 2.11152 2.14101 2.18997 2.21503 2.22373 2.24642 2.26138 2.27326 2.29332 2.30196 2.30623 2.33627 2.36190 2.37289 2.41126 2.43304 2.46596 2.49080 2.49716 2.52747 2.56608 2.63624 2.64700 2.66098 2.68524 2.70370 2.72961 2.74534 2.78687 2.80728 2.87411 2.87872 3.04584 3.05692 3.08565 3.09550 3.10783 3.11598 3.12365 3.13412 3.14461 3.15937 3.16436 3.18077 3.19577 3.22951 3.23821 3.27326 3.27973 3.28891 3.29920 3.30164 3.30724 3.32257 3.34750 3.46909 3.64364 3.66394 3.68205 3.68997 3.69239 3.71433 3.73376 3.77310 3.78537 3.80276 3.81201 3.81512 3.83285 3.84477 3.86868 3.87173 3.87539 3.89466 3.89995 3.90534 3.91435 3.92258 3.93512 3.95043 3.97795 4.07845 4.23362 4.25403 4.37219 4.63548 4.65742 4.95729 4.96944 4.97728 4.98886 5.00849 5.01746 5.06837 5.09222 5.34344 5.35808 5.36704 5.37823 5.38612 5.43040 5.46075 5.55670 5.61361 5.61986 5.63177 5.63545 5.66493 5.68463 5.70111 5.79653 6.32760 6.33237 6.36372 6.40418 6.43223 6.46562 6.56220 6.61284 6.66126 14.55163 49.85776 49.86101 49.87777 49.88198 49.89635 49.91704 49.93769 49.96373 66.82662 66.84236 66.85483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.960762 -0.408449 -0.295007 -0.457119 -0.895239 0.523991 0.538835 0.261028 0.292144 -0.686146 0.329882 -0.705481 0.367758 0.413253 0.384426 -0.565008 0.342187 -0.671208 0.323157 -0.725406 0.389284 0.303240 -0.569646 0.287328 0.269226 -0.648621 0.269616 0.371210 -0.00000 3.2291 1.0939 2.0307 3.9683 -72.0683 -61.7118 -78.1047 -1.7525 -0.0714 -6.6530 -1.4400 8.9165 -7.4765 -1.7525 -0.0714 -6.6530 -19.2076 -38.6625 -3.1791 39.9421 43.9545 -1.0037 15.5166 2.9859 32.5463 -1.3418 -1635.7989 -1074.7779 -643.9588 -38.4362 -32.7751 -4.2951 -64.5191 -21.9205 -17.5176 -382.0755 -342.6749 -278.8567 -63.3252 69.0693 45.6492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-239 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5149546 RMSD=1.675e-09 Dipole=-0.5985031,1.4375133,-0.1134208 Quadrupole=1.9662504,-3.9544525,1.988202,0.4065724,5.38698,4.8216371 PG=C01 [X(B1F3H16O8)] 0 0.5798881115 -1.5799065972 -0.5444816541 0 -0.5088946939 -2.0339068747 -1.3076389842 0 1.5443115817 -2.5308620896 -0.3449906054 0 1.1709534947 -0.4477706963 -1.2132787068 0 0.0348237084 -1.1099477482 0.7739085132 0 0.583154516 -0.3759076725 1.2424301399 0 -0.9676011385 -0.8719437295 0.8116641295 0 0.194212411 1.0823338988 -1.5905703434 0 -1.8621655086 -1.0074738726 -1.9369347737 0 -2.4030942756 -0.4303953367 0.8860962392 0 -2.748214985 -0.2905675905 -0.0112437168 0 1.3923395574 0.7612264262 1.8342977379 0 1.0033510606 1.6143534342 1.5624593529 0 -2.4993025066 0.4191429848 1.3731937675 0 2.2674944487 0.69441231 1.397024932 0 -0.4939527148 1.7646265469 -1.5314889972 0 -1.3156145312 1.2865266643 -1.7361927036 0 -2.4850192711 -0.2573109383 -1.9227280435 0 -3.1253069404 -0.4073987713 -2.6250088191 0 -0.1375211794 2.8961650778 0.8351995315 0 -0.3105549617 2.5429030602 -0.081334873 0 0.1180666642 3.8183294888 0.7332896793 0 3.522272741 0.2128720446 0.1810453012 0 2.9443758679 -0.1257863372 -0.5204915452 0 4.1311130007 -0.5048854244 0.3825018873 0 -2.3834083627 1.974630402 2.1550693457 0 -2.3319748332 2.026983447 3.1138559968 0 -1.5937498232 2.43346391 1.8028436748 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5799,-1.5799,-.5445;-.5089,-2.0339,-1.3076;1.5443,-2.5309,-.345;1.171,-.4478,-1.2133;.0348,-1.1099,.7739;.5832,-.3759,1.2424;-.9676,-.8719,.8117;.1942,1.0823,-1.5906;-1.8622,-1.0075,-1.9369;-2.4031,-.4304,.8861;-2.7482,-.2906,-.0112;1.3923,.7612,1.8343;1.0034,1.6144,1.5625;-2.4993,.4191,1.3732;2.2675,.6944,1.397;-.494,1.7646,-1.5315;-1.3156,1.2865,-1.7362;-2.485,-.2573,-1.9227;-3.1253,-.4074,-2.625;-.1375,2.8962,.8352;-.3106,2.5429,-.0813;.1181,3.8183,.7333;3.5223,.2129,.181;2.9444,-.1258,-.5205;4.1311,-.5049,.3825;-2.3834,1.9746,2.1551;-2.332,2.027,3.1139;-1.5938,2.4335,1.8028; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF48 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.5811245473 28 28 28 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) -0.0304662326 0.000000 1.404982 0.000000 1.369024 2.321489 0.000000 1.441659 2.312276 2.287486 0.000000 1.502035 2.341403 2.355735 2.382894 0.000000 2.154687 3.231777 2.843863 2.526099 1.029074 0.000000 2.176021 2.460084 3.224836 2.975522 1.030983 1.684178 0.000000 2.886273 3.207081 4.053322 1.854074 3.228353 3.209928 3.307528 0.000000 2.868838 1.811331 4.056980 3.168084 3.310248 4.060397 2.893684 2.952280 0.000000 3.502301 3.312358 4.637839 4.145057 2.533342 3.007927 1.503711 3.894641 2.931745 0.000000 3.608740 3.120004 4.853462 4.102375 3.005520 3.560478 2.045913 3.610680 2.237705 0.971534 0.000000 3.435051 4.615109 3.950980 3.286093 2.543338 1.515969 3.046694 3.642573 5.286048 4.089544 4.653653 0.000000 3.849911 4.882024 4.594977 3.461960 2.996944 2.059156 3.260371 3.298385 5.227899 4.030178 4.492161 0.976235 0.000000 4.141871 4.143192 5.292023 4.572981 3.019778 3.186024 2.080464 4.059402 3.660346 0.983990 1.575536 3.933766 3.705797 0.000000 3.433655 4.739965 3.736309 3.052977 2.937483 2.001621 3.641698 3.657145 5.573670 4.831215 5.301957 0.980596 1.572170 4.774798 0.000000 3.648728 3.805153 4.900359 2.787090 3.722585 3.665607 3.558962 0.970868 3.117841 3.782547 3.408323 3.986657 3.440497 3.777424 4.164990 0.000000 3.637244 3.443796 4.968609 3.076402 3.723893 3.903999 3.357333 1.530516 2.366739 3.317655 2.741354 4.511913 4.045513 3.438278 4.796491 0.972425 0.000000 3.611437 2.727581 4.888128 3.729039 3.787934 4.409760 3.187041 3.013845 0.975137 2.815344 1.929806 5.494231 5.274314 3.364654 5.874770 2.864550 1.945697 0.000000 4.408156 3.350613 5.613637 4.522440 4.693894 5.358242 4.084387 3.782668 1.558545 3.584687 2.643410 6.454474 6.218375 4.130457 6.817114 3.582946 2.633318 0.962129 0.000000 4.738503 5.388440 5.802933 4.134039 4.010287 3.375155 3.858527 3.047030 5.088961 4.025098 4.205645 2.810095 1.863743 3.464547 3.308695 2.647383 3.254366 4.802221 5.640340 0.000000 4.243224 4.742399 5.408617 3.524244 3.767499 3.327240 3.590311 2.160056 4.296036 3.762333 3.738403 3.121517 2.300133 3.378850 3.499829 1.655988 2.308069 3.995025 4.805974 0.997382 0.000000 5.566591 6.229538 6.596143 4.805966 4.929148 4.250548 4.814923 3.590515 5.860017 4.942799 5.064873 3.490253 2.515703 4.337576 3.849603 3.117930 3.816256 5.517366 6.297176 0.962340 1.572909 0.000000 3.521090 4.849176 3.423028 2.812346 3.776723 3.179877 4.661917 3.869182 5.913312 6.001738 6.293603 2.751464 3.196470 6.141916 1.812445 4.633658 5.313538 6.382358 7.242168 4.584983 4.493157 4.989280 0.000000 2.775940 4.023133 2.788435 1.930973 3.333098 2.957333 4.199399 3.188734 5.087880 5.537753 5.717699 2.956457 3.336817 5.789355 2.192661 4.051898 4.649739 5.609091 6.430346 4.524177 4.231942 5.011591 0.969953 0.000000 3.824417 5.169541 3.365318 3.363380 4.159193 3.652961 5.129893 4.680968 6.446066 6.554008 6.893919 3.348377 3.958076 6.767400 2.437344 5.495933 6.112681 7.010605 7.855587 5.476616 5.406716 5.909127 0.962521 1.538655 0.000000 5.357559 5.618943 6.478946 5.463267 4.155728 3.893383 3.451410 4.633588 5.090102 2.719344 3.155490 3.978884 3.457040 1.744793 4.883082 4.147874 4.093359 4.649765 5.391996 2.763203 3.101799 3.417318 6.471293 6.321049 7.192286 0.000000 5.905255 6.274079 6.911091 6.092537 4.573557 4.215934 3.945299 5.422694 5.910934 3.317632 3.912869 4.136415 3.701553 2.375511 5.087079 5.002638 5.010413 5.532504 6.284120 3.280759 3.815961 3.857294 6.794453 6.758903 7.459367 0.961591 0.000000 5.132424 5.550623 6.253411 5.004207 4.033203 3.597992 3.507167 4.066647 5.089012 3.114025 3.470454 3.422586 2.733799 2.249914 4.254198 3.574167 3.730630 4.681294 5.479238 1.808599 2.282257 2.447880 5.808179 5.704580 6.589789 0.978852 1.558511 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5768,-.873,-.3571;-1.1811,-2.2067,-.1606;-2.8284,-.746,-.897;-1.544,-.191,.9127;-.5573,-.2336,-1.2559;-.4429,.7827,-1.1417;.3689,-.6829,-1.3128;.0093,-.0746,1.9184;.3109,-2.7513,.7101;1.7586,-1.2558,-1.3546;1.8876,-1.854,-.6;-.2673,2.2623,-.862;.4627,2.3898,-.2266;2.4453,-.5538,-1.2933;-1.0934,2.5262,-.4043;.954,-.0572,2.1416;1.2651,-.9494,1.9118;1.2332,-2.6774,1.018;1.4714,-3.5253,1.4053;1.9137,2.0749,.9;1.6184,1.2784,1.4226;2.2245,2.7253,1.5375;-2.646,2.366,.517;-2.5654,1.4444,.8084;-3.4857,2.416,.0492;3.4487,.8519,-1.0451;3.6744,1.4177,-1.7892;3.0146,1.4208,-.3772; 0.6236637 0.4964424 0.3790800 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= 360 RedAO= T EigKep= 1.53D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514954558974 -936.514954559 1 9.336487191194e+02 -4.130052199851e+03 1.305337867858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7039 160.94 0.0286 0.000 54 57 0.11335 55 57 0.58619 56 57 -0.33395 -936.231840838 2 Singlet-A 7.7468 160.04 0.0268 0.000 55 57 0.31117 55 58 0.10512 56 57 0.56320 56 58 0.21678 3 Singlet-A 7.7971 159.01 0.0311 0.000 54 57 0.67721 4 Singlet-A 7.9264 156.42 0.0250 0.000 52 57 0.49199 52 59 -0.11068 53 57 -0.41287 55 57 -0.10766 5 Singlet-A 7.9744 155.48 0.0654 0.000 52 57 0.36046 52 58 0.15975 53 57 0.45185 53 58 0.19683 53 59 0.10086 56 58 -0.10341 56 59 -0.18393 6 Singlet-A 8.1929 151.33 0.0574 0.000 51 57 0.62760 51 58 0.16435 51 59 -0.16875 7 Singlet-A 8.2311 150.63 0.0595 0.000 50 57 0.61424 50 58 -0.28932 8 Singlet-A 8.3314 148.82 0.0097 0.000 52 57 0.21142 53 57 0.22678 55 57 -0.12581 55 58 0.16748 55 59 0.11476 56 57 -0.22130 56 58 0.44352 56 59 0.26093 9 Singlet-A 8.4094 147.43 0.0002 0.000 53 57 0.11697 54 58 0.14135 55 58 0.57807 55 59 -0.16710 56 58 -0.26481 10 Singlet-A 8.5071 145.74 0.0069 0.000 52 57 0.12245 54 58 0.62317 54 59 -0.20336 55 59 0.10921 11 Singlet-A 8.5598 144.84 0.0016 0.000 52 57 -0.14305 52 58 0.24837 53 57 -0.18116 53 58 0.28790 53 59 0.13562 55 58 0.16466 55 59 -0.13388 56 58 0.35847 56 59 -0.26680 12 Singlet-A 8.6059 144.07 0.0074 0.000 52 57 -0.12240 52 58 0.31193 52 59 -0.17218 53 58 -0.26547 53 59 0.15908 54 60 -0.10011 55 57 -0.11379 55 58 -0.17082 55 59 -0.29780 55 60 0.12011 56 59 0.15285 13 Singlet-A 8.6623 143.13 0.0044 0.000 52 58 0.13460 52 59 0.22754 53 58 0.30516 53 59 0.20638 56 59 0.49880 14 Singlet-A 8.7322 141.99 0.0040 0.000 49 57 -0.20729 52 58 0.29256 52 59 -0.10865 53 58 -0.13054 53 59 0.19532 54 59 0.15542 55 59 0.48506 15 Singlet-A 8.8145 140.66 0.0193 0.000 49 57 0.37473 52 58 0.24312 53 58 -0.22587 54 58 -0.21293 54 59 -0.33705 55 58 0.14023 55 60 -0.11912 16 Singlet-A 8.8398 140.26 0.0039 0.000 49 57 0.43007 52 59 0.17058 54 58 0.11521 54 59 0.48415 17 Singlet-A 8.9016 139.28 0.0063 0.000 51 57 -0.14744 51 58 0.17863 51 59 -0.11342 52 58 -0.29224 52 59 0.21731 53 58 -0.21587 53 59 0.44327 18 Singlet-A 8.9211 138.98 0.0073 0.000 49 57 -0.29361 52 58 0.14540 52 59 0.38084 52 60 -0.12687 53 58 -0.24890 53 59 -0.16931 53 60 0.12372 54 59 0.15218 54 60 0.10481 55 59 -0.16406 55 60 -0.12106 19 Singlet-A 8.9907 137.90 0.0090 0.000 51 57 -0.21877 51 58 0.47462 51 59 -0.27535 51 60 -0.13613 52 58 0.12859 52 59 -0.13737 53 58 0.10854 53 59 -0.19721 20 Singlet-A 8.9961 137.82 0.0044 0.000 47 57 0.15357 48 57 0.38115 50 57 0.25939 50 58 0.44668 50 59 -0.12280 PT5216S Fri May 5 11:34:53 2023 -24.66366 -24.66092 -24.64189 -19.16860 -19.16826 -19.15717 -19.14491 -19.14437 -19.14013 -19.13775 -19.13735 -6.87626 -1.21454 -1.17481 -1.16442 -1.07072 -1.05791 -1.05014 -1.03836 -1.03558 -1.02696 -1.02191 -1.01896 -0.60304 -0.59320 -0.58557 -0.57466 -0.56239 -0.55921 -0.55454 -0.55209 -0.54990 -0.53350 -0.51368 -0.50845 -0.45931 -0.45126 -0.44788 -0.43542 -0.43136 -0.42151 -0.41619 -0.40988 -0.40221 -0.39915 -0.39155 -0.38649 -0.37984 -0.37210 -0.36154 -0.35527 -0.34315 -0.34278 -0.33869 -0.33359 -0.33255 -0.02020 0.00060 0.00971 0.03021 0.04844 0.05074 0.06359 0.07111 0.08792 0.09800 0.09814 0.10598 0.11822 0.12328 0.13037 0.13279 0.14009 0.14202 0.15462 0.15748 0.16495 0.17096 0.17639 0.17763 0.18215 0.19472 0.20259 0.20425 0.20699 0.21124 0.22323 0.22791 0.22995 0.23763 0.24183 0.24235 0.24284 0.25252 0.25857 0.26244 0.26480 0.27503 0.27935 0.28512 0.28894 0.29841 0.30192 0.30886 0.31380 0.31813 0.32767 0.33512 0.34704 0.35747 0.36525 0.37942 0.38368 0.39023 0.39604 0.41519 0.42061 0.44274 0.45163 0.46397 0.46925 0.48736 0.48952 0.50112 0.50747 0.51821 0.53286 0.53413 0.54117 0.55457 0.56535 0.58187 0.58590 0.58990 0.59127 0.59775 0.60693 0.62221 0.63595 0.64807 0.66563 0.67761 0.69127 0.78537 0.90460 0.92180 0.93850 0.94259 0.95687 0.96328 0.96513 0.97697 0.98727 1.00020 1.01638 1.02306 1.02938 1.03839 1.04643 1.05026 1.05823 1.06511 1.07019 1.07566 1.08626 1.09847 1.11540 1.11893 1.16080 1.18693 1.22421 1.24438 1.25006 1.26108 1.27571 1.28359 1.29116 1.29513 1.31116 1.31697 1.33064 1.33291 1.34108 1.35337 1.36143 1.37381 1.37473 1.39755 1.40662 1.40817 1.41538 1.42879 1.43250 1.45075 1.45216 1.46309 1.48412 1.48715 1.49974 1.50933 1.52372 1.54264 1.54950 1.56567 1.57766 1.60558 1.60969 1.61903 1.64181 1.65151 1.68167 1.69632 1.70069 1.71280 1.74661 1.74733 1.78064 1.80150 1.81531 1.84145 1.88390 1.95784 1.99131 1.99989 2.00017 2.00459 2.02515 2.08071 2.11152 2.14101 2.18997 2.21503 2.22373 2.24642 2.26138 2.27326 2.29332 2.30196 2.30623 2.33627 2.36190 2.37289 2.41126 2.43304 2.46596 2.49080 2.49716 2.52747 2.56608 2.63624 2.64700 2.66098 2.68524 2.70370 2.72961 2.74534 2.78687 2.80728 2.87411 2.87872 3.04584 3.05692 3.08565 3.09550 3.10783 3.11598 3.12365 3.13412 3.14461 3.15937 3.16436 3.18077 3.19577 3.22951 3.23821 3.27326 3.27973 3.28891 3.29920 3.30164 3.30724 3.32257 3.34750 3.46909 3.64364 3.66394 3.68205 3.68997 3.69239 3.71433 3.73376 3.77310 3.78537 3.80276 3.81201 3.81512 3.83285 3.84477 3.86868 3.87173 3.87539 3.89466 3.89995 3.90534 3.91435 3.92258 3.93512 3.95043 3.97795 4.07845 4.23362 4.25403 4.37219 4.63548 4.65742 4.95729 4.96944 4.97728 4.98886 5.00849 5.01746 5.06837 5.09222 5.34344 5.35808 5.36704 5.37823 5.38612 5.43040 5.46075 5.55670 5.61361 5.61986 5.63177 5.63545 5.66493 5.68463 5.70111 5.79653 6.32760 6.33237 6.36372 6.40418 6.43223 6.46562 6.56220 6.61284 6.66126 14.55163 49.85776 49.86101 49.87777 49.88198 49.89635 49.91704 49.93769 49.96373 66.82662 66.84236 66.85483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.960762 -0.408449 -0.295007 -0.457119 -0.895239 0.523991 0.538835 0.261028 0.292144 -0.686146 0.329882 -0.705481 0.367758 0.413253 0.384426 -0.565008 0.342187 -0.671208 0.323157 -0.725406 0.389284 0.303240 -0.569646 0.287328 0.269226 -0.648621 0.269616 0.371210 -0.00000 3.2291 1.0939 2.0307 3.9683 -72.0683 -61.7118 -78.1047 -1.7525 -0.0714 -6.6530 -1.4400 8.9165 -7.4765 -1.7525 -0.0714 -6.6530 -19.2076 -38.6625 -3.1791 39.9421 43.9545 -1.0037 15.5166 2.9859 32.5463 -1.3418 -1635.7989 -1074.7779 -643.9588 -38.4362 -32.7751 -4.2951 -64.5191 -21.9205 -17.5176 -382.0755 -342.6749 -278.8567 -63.3252 69.0693 45.6492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-239 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5149546 RMSD=1.675e-09 PG=C01 [X(B1F3H16O8)] 0 0.5798881115 -1.5799065972 -0.5444816541 0 -0.5088946939 -2.0339068747 -1.3076389842 0 1.5443115817 -2.5308620896 -0.3449906054 0 1.1709534947 -0.4477706963 -1.2132787068 0 0.0348237084 -1.1099477482 0.7739085132 0 0.583154516 -0.3759076725 1.2424301399 0 -0.9676011385 -0.8719437295 0.8116641295 0 0.194212411 1.0823338988 -1.5905703434 0 -1.8621655086 -1.0074738726 -1.9369347737 0 -2.4030942756 -0.4303953367 0.8860962392 0 -2.748214985 -0.2905675905 -0.0112437168 0 1.3923395574 0.7612264262 1.8342977379 0 1.0033510606 1.6143534342 1.5624593529 0 -2.4993025066 0.4191429848 1.3731937675 0 2.2674944487 0.69441231 1.397024932 0 -0.4939527148 1.7646265469 -1.5314889972 0 -1.3156145312 1.2865266643 -1.7361927036 0 -2.4850192711 -0.2573109383 -1.9227280435 0 -3.1253069404 -0.4073987713 -2.6250088191 0 -0.1375211794 2.8961650778 0.8351995315 0 -0.3105549617 2.5429030602 -0.081334873 0 0.1180666642 3.8183294888 0.7332896793 0 3.522272741 0.2128720446 0.1810453012 0 2.9443758679 -0.1257863372 -0.5204915452 0 4.1311130007 -0.5048854244 0.3825018873 0 -2.3834083627 1.974630402 2.1550693457 0 -2.3319748332 2.026983447 3.1138559968 0 -1.5937498232 2.43346391 1.8028436748 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5799,-1.5799,-.5445;-.5089,-2.0339,-1.3076;1.5443,-2.5309,-.345;1.171,-.4478,-1.2133;.0348,-1.1099,.7739;.5832,-.3759,1.2424;-.9676,-.8719,.8117;.1942,1.0823,-1.5906;-1.8622,-1.0075,-1.9369;-2.4031,-.4304,.8861;-2.7482,-.2906,-.0112;1.3923,.7612,1.8343;1.0034,1.6144,1.5625;-2.4993,.4191,1.3732;2.2675,.6944,1.397;-.494,1.7646,-1.5315;-1.3156,1.2865,-1.7362;-2.485,-.2573,-1.9227;-3.1253,-.4074,-2.625;-.1375,2.8962,.8352;-.3106,2.5429,-.0813;.1181,3.8183,.7333;3.5223,.2129,.181;2.9444,-.1258,-.5205;4.1311,-.5049,.3825;-2.3834,1.9746,2.1551;-2.332,2.027,3.1139;-1.5938,2.4335,1.8028; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF4 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF48 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 954.5811245473 28 28 28 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) -0.0304662326 0.000000 1.404982 0.000000 1.369024 2.321489 0.000000 1.441659 2.312276 2.287486 0.000000 1.502035 2.341403 2.355735 2.382894 0.000000 2.154687 3.231777 2.843863 2.526099 1.029074 0.000000 2.176021 2.460084 3.224836 2.975522 1.030983 1.684178 0.000000 2.886273 3.207081 4.053322 1.854074 3.228353 3.209928 3.307528 0.000000 2.868838 1.811331 4.056980 3.168084 3.310248 4.060397 2.893684 2.952280 0.000000 3.502301 3.312358 4.637839 4.145057 2.533342 3.007927 1.503711 3.894641 2.931745 0.000000 3.608740 3.120004 4.853462 4.102375 3.005520 3.560478 2.045913 3.610680 2.237705 0.971534 0.000000 3.435051 4.615109 3.950980 3.286093 2.543338 1.515969 3.046694 3.642573 5.286048 4.089544 4.653653 0.000000 3.849911 4.882024 4.594977 3.461960 2.996944 2.059156 3.260371 3.298385 5.227899 4.030178 4.492161 0.976235 0.000000 4.141871 4.143192 5.292023 4.572981 3.019778 3.186024 2.080464 4.059402 3.660346 0.983990 1.575536 3.933766 3.705797 0.000000 3.433655 4.739965 3.736309 3.052977 2.937483 2.001621 3.641698 3.657145 5.573670 4.831215 5.301957 0.980596 1.572170 4.774798 0.000000 3.648728 3.805153 4.900359 2.787090 3.722585 3.665607 3.558962 0.970868 3.117841 3.782547 3.408323 3.986657 3.440497 3.777424 4.164990 0.000000 3.637244 3.443796 4.968609 3.076402 3.723893 3.903999 3.357333 1.530516 2.366739 3.317655 2.741354 4.511913 4.045513 3.438278 4.796491 0.972425 0.000000 3.611437 2.727581 4.888128 3.729039 3.787934 4.409760 3.187041 3.013845 0.975137 2.815344 1.929806 5.494231 5.274314 3.364654 5.874770 2.864550 1.945697 0.000000 4.408156 3.350613 5.613637 4.522440 4.693894 5.358242 4.084387 3.782668 1.558545 3.584687 2.643410 6.454474 6.218375 4.130457 6.817114 3.582946 2.633318 0.962129 0.000000 4.738503 5.388440 5.802933 4.134039 4.010287 3.375155 3.858527 3.047030 5.088961 4.025098 4.205645 2.810095 1.863743 3.464547 3.308695 2.647383 3.254366 4.802221 5.640340 0.000000 4.243224 4.742399 5.408617 3.524244 3.767499 3.327240 3.590311 2.160056 4.296036 3.762333 3.738403 3.121517 2.300133 3.378850 3.499829 1.655988 2.308069 3.995025 4.805974 0.997382 0.000000 5.566591 6.229538 6.596143 4.805966 4.929148 4.250548 4.814923 3.590515 5.860017 4.942799 5.064873 3.490253 2.515703 4.337576 3.849603 3.117930 3.816256 5.517366 6.297176 0.962340 1.572909 0.000000 3.521090 4.849176 3.423028 2.812346 3.776723 3.179877 4.661917 3.869182 5.913312 6.001738 6.293603 2.751464 3.196470 6.141916 1.812445 4.633658 5.313538 6.382358 7.242168 4.584983 4.493157 4.989280 0.000000 2.775940 4.023133 2.788435 1.930973 3.333098 2.957333 4.199399 3.188734 5.087880 5.537753 5.717699 2.956457 3.336817 5.789355 2.192661 4.051898 4.649739 5.609091 6.430346 4.524177 4.231942 5.011591 0.969953 0.000000 3.824417 5.169541 3.365318 3.363380 4.159193 3.652961 5.129893 4.680968 6.446066 6.554008 6.893919 3.348377 3.958076 6.767400 2.437344 5.495933 6.112681 7.010605 7.855587 5.476616 5.406716 5.909127 0.962521 1.538655 0.000000 5.357559 5.618943 6.478946 5.463267 4.155728 3.893383 3.451410 4.633588 5.090102 2.719344 3.155490 3.978884 3.457040 1.744793 4.883082 4.147874 4.093359 4.649765 5.391996 2.763203 3.101799 3.417318 6.471293 6.321049 7.192286 0.000000 5.905255 6.274079 6.911091 6.092537 4.573557 4.215934 3.945299 5.422694 5.910934 3.317632 3.912869 4.136415 3.701553 2.375511 5.087079 5.002638 5.010413 5.532504 6.284120 3.280759 3.815961 3.857294 6.794453 6.758903 7.459367 0.961591 0.000000 5.132424 5.550623 6.253411 5.004207 4.033203 3.597992 3.507167 4.066647 5.089012 3.114025 3.470454 3.422586 2.733799 2.249914 4.254198 3.574167 3.730630 4.681294 5.479238 1.808599 2.282257 2.447880 5.808179 5.704580 6.589789 0.978852 1.558511 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5768,-.873,-.3571;-1.1811,-2.2067,-.1606;-2.8284,-.746,-.897;-1.544,-.191,.9127;-.5573,-.2336,-1.2559;-.4429,.7827,-1.1417;.3689,-.6829,-1.3128;.0093,-.0746,1.9184;.3109,-2.7513,.7101;1.7586,-1.2558,-1.3546;1.8876,-1.854,-.6;-.2673,2.2623,-.862;.4627,2.3898,-.2266;2.4453,-.5538,-1.2933;-1.0934,2.5262,-.4043;.954,-.0572,2.1416;1.2651,-.9494,1.9118;1.2332,-2.6774,1.018;1.4714,-3.5253,1.4053;1.9137,2.0749,.9;1.6184,1.2784,1.4226;2.2245,2.7253,1.5375;-2.646,2.366,.517;-2.5654,1.4444,.8084;-3.4857,2.416,.0492;3.4487,.8519,-1.0451;3.6744,1.4177,-1.7892;3.0146,1.4208,-.3772; 0.6236637 0.4964424 0.3790800 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= 612 RedAO= T EigKep= 3.56D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 678 678 678 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.521437648987 -936.562153337197 -0.040715688211 -936.562363129155 -0.000209791958 -936.562649403951 -0.000286274796 -936.562667229433 -0.000017825482 -936.562668495242 -0.000001265810 -936.562668588063 -0.000000092820 -936.562668601231 -0.000000013168 -936.562668601444 -0.000000000213 -936.562668601563 -0.000000000120 -936.562668602 10 9.335133967031e+02 -4.130292818704e+03 1.305666095085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. 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5.74017 5.75275 5.75415 5.76337 5.77072 5.79413 5.80370 5.83275 5.85960 5.87577 5.95665 6.09925 6.45583 6.47512 6.51059 6.53424 6.57241 6.60925 6.64335 6.64659 6.65457 6.67320 6.68684 6.71351 6.75267 6.75432 6.78011 6.83216 6.87040 6.87492 6.90818 6.92266 6.94626 6.95373 6.96748 6.97396 6.99036 6.99392 7.00050 7.01282 7.01678 7.02891 7.05844 7.06511 7.08741 7.12134 7.13182 7.14058 7.16991 7.24152 7.34887 7.37211 7.43187 7.45470 7.49296 7.65615 8.01984 8.06610 14.32594 14.34787 14.36170 14.36356 14.37556 14.37883 14.39047 14.40109 14.40432 14.41671 14.41977 14.43525 14.43679 14.44630 14.45083 14.45430 14.45740 14.46249 14.46894 14.47811 14.48677 14.49410 14.51064 14.60224 14.64748 14.65484 14.65539 14.65883 14.66358 14.70502 14.71340 14.78101 14.92411 15.02037 15.03813 15.04141 15.04761 15.05477 15.07503 15.08591 16.02677 19.33782 19.36343 19.36901 19.37121 19.39661 19.40077 19.41032 19.41612 19.44929 19.49505 19.52624 19.58324 19.60128 19.62537 19.65296 49.98228 49.98353 49.99260 50.01743 50.04455 50.04902 50.05630 50.12924 66.98611 67.05681 67.09260 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.080513 -0.327523 -0.426184 -0.429850 -1.086112 0.614513 0.632341 0.295409 0.329519 -0.749346 0.308863 -0.777272 0.366380 0.445623 0.397668 -0.618582 0.316611 -0.616249 0.279931 -0.739188 0.471061 0.265081 -0.573879 0.321065 0.236946 -0.649755 0.232263 0.400152 -0.00000 3.2843 1.1285 1.9203 3.9684 -71.5309 -61.3984 -77.1670 -1.9884 -0.0853 -6.3044 -1.4988 8.6337 -7.1349 -1.9884 -0.0853 -6.3044 -16.4938 -36.1024 -3.4013 38.0031 42.1765 -1.0411 15.5849 3.0558 31.5187 -1.4095 -1627.6090 -1072.5679 -637.2115 -39.3402 -32.7693 -7.0666 -61.2000 -21.1201 -16.3729 -381.0788 -340.7597 -277.0789 -61.4819 67.5946 43.8224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-239 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5626686 RMSD=3.255e-09 Dipole=-0.6139713,1.4339939,-0.0655464 Quadrupole=2.0867975,-3.9203071,1.8335096,0.5075266,5.226598,4.5092594 PG=C01 [X(B1F3H16O8)] 0 0.5798881115 -1.5799065972 -0.5444816541 0 -0.5088946939 -2.0339068747 -1.3076389842 0 1.5443115817 -2.5308620896 -0.3449906054 0 1.1709534947 -0.4477706963 -1.2132787068 0 0.0348237084 -1.1099477482 0.7739085132 0 0.583154516 -0.3759076725 1.2424301399 0 -0.9676011385 -0.8719437295 0.8116641295 0 0.194212411 1.0823338988 -1.5905703434 0 -1.8621655086 -1.0074738726 -1.9369347737 0 -2.4030942756 -0.4303953367 0.8860962392 0 -2.748214985 -0.2905675905 -0.0112437168 0 1.3923395574 0.7612264262 1.8342977379 0 1.0033510606 1.6143534342 1.5624593529 0 -2.4993025066 0.4191429848 1.3731937675 0 2.2674944487 0.69441231 1.397024932 0 -0.4939527148 1.7646265469 -1.5314889972 0 -1.3156145312 1.2865266643 -1.7361927036 0 -2.4850192711 -0.2573109383 -1.9227280435 0 -3.1253069404 -0.4073987713 -2.6250088191 0 -0.1375211794 2.8961650778 0.8351995315 0 -0.3105549617 2.5429030602 -0.081334873 0 0.1180666642 3.8183294888 0.7332896793 0 3.522272741 0.2128720446 0.1810453012 0 2.9443758679 -0.1257863372 -0.5204915452 0 4.1311130007 -0.5048854244 0.3825018873 0 -2.3834083627 1.974630402 2.1550693457 0 -2.3319748332 2.026983447 3.1138559968 0 -1.5937498232 2.43346391 1.8028436748