Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF52 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0979,1.7983,1.6486;.8493,1.0941,1.728;.3088,2.3892,.8163;1.4976,-.7331,2.1824;2.3592,-.5643,-.7749;1.8686,-1.4076,-.9329;-2.0119,.4687,1.0959;-.7635,1.2853,1.4461;3.2774,-.7494,-.9994;-2.697,1.0829,.809;1.9211,.0492,1.8106;2.129,-.1968,.8769;1.0479,1.3522,-2.2421;1.5769,.6801,-1.7623;.173,.953,-2.2986;.5876,3.1905,-.3771;.7914,2.5371,-1.0987;1.4078,3.6745,-.2294;.8828,-2.8024,-1.0902;.4232,-2.6669,-1.9245;.2294,-2.5527,-.4219;-1.8102,-.6221,.1542;-.8444,-1.4798,.7279;-2.9809,-1.3494,-.0736;-1.3328,-.1625,-1.0888; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071859/Gau-28025.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071859/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF52 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF52 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 (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 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 12 14 19 8 10 22 12 14 15 17 17 18 20 21 23 24 25 1.0328 1.0423 1.0228 1.4992 1.4643 0.9641 0.9883 0.9632 1.7077 1.7708 1.7153 1.5324 0.9637 1.4551 0.9877 0.9807 0.9633 1.6665 0.9945 0.9637 0.9621 0.9674 1.4133 1.3969 1.4086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 9 9 12 8 8 10 2 2 4 14 14 15 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 14 12 14 14 10 22 22 4 12 12 15 17 17 17 18 18 20 21 21 23 24 25 24 25 25 107.4968 106.6116 107.2553 105.7854 105.7418 106.9254 113.289 115.2247 109.1819 107.9095 115.7483 112.5639 105.8251 105.7817 104.7661 103.5686 103.5696 101.253 105.7111 108.1708 105.4694 103.8623 96.6012 103.8888 106.6744 112.3081 111.9291 108.842 108.9442 108.0606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 5 5 13 1 1 5 1 5 5 13 2 3 6 8 12 14 17 2 3 6 8 12 14 17 11 16 19 7 11 13 16 11 16 19 7 11 13 16 13 5 4 4 3 1 2 13 5 4 4 3 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.8507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.1304 175.067 178.0106 175.7322 174.6998 176.4554 181.226 178.63 175.8375 182.309 177.4689 184.4382 183.4456 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 14 14 6 6 9 9 12 12 9 9 12 12 14 14 8 8 8 10 10 10 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 16 16 16 16 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 2 4 15 17 15 17 15 17 20 21 20 21 20 21 23 24 25 23 24 25 3 18 3 18 -166.9197 -40.0829 -52.8525 73.9843 -147.6456 -37.1317 -33.3767 77.1372 47.7417 -64.8228 -66.1316 -178.6961 -100.5238 9.9603 143.3248 -106.1911 13.3852 123.8693 24.4986 128.3547 142.413 -113.7308 -88.1917 15.6645 -102.5136 151.9804 136.8811 31.3751 22.4116 -83.0943 58.5037 177.6673 -60.5689 -176.7376 -57.574 64.1899 -40.5026 73.7955 66.0008 -179.701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 810.9655216500 25 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= 326 RedAO= T EigKep= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 32 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00224 0.00262 0.00339 0.00426 0.00525 0.00740 0.00930 0.01082 0.01593 0.01951 0.01990 0.02132 0.02416 0.02644 0.02878 0.03374 0.03451 0.03886 0.04202 0.04440 0.04886 0.05210 0.05552 0.05843 0.05938 0.06400 0.06636 0.06840 0.07572 0.07704 0.08008 0.08944 0.09038 0.09424 0.10038 0.10380 0.10931 0.11315 0.11723 0.12170 0.12765 0.13463 0.14435 0.15734 0.23974 0.24803 0.25735 0.33147 0.33893 0.39366 0.40874 0.41787 0.42818 0.44832 0.45403 0.47802 0.48665 0.49734 0.50429 0.53810 0.54598 0.54675 0.54708 0.54927 0.55019 0.55918 1.00842 2.75320 -3.03807216e-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 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 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 1.93766 1.94109 1.93465 2.90920 2.89179 1.82609 1.86501 1.82444 3.29706 3.42892 3.31603 2.90603 1.82396 2.73427 1.86597 1.85240 1.83760 3.23615 1.87608 1.82541 1.82481 1.83953 2.69234 2.66677 2.70981 1.88202 1.87990 1.87592 1.85716 1.83696 1.73687 2.06286 2.12549 1.79929 1.93565 2.05723 1.95806 1.89869 1.87767 1.83879 1.81553 1.82412 1.78940 1.75212 1.93717 1.84898 1.91509 1.71999 1.83290 1.87790 1.95985 1.95584 1.90718 1.88373 1.87770 3.12585 3.10186 3.01015 3.12860 3.05345 3.03989 2.99339 3.12058 3.07645 2.97570 3.14280 3.10821 3.26547 3.23974 -2.94590 -0.65357 -0.92406 1.36827 -2.69632 -0.71077 -0.67938 1.30618 0.94428 -0.99965 -1.05653 -3.00045 -1.70598 0.29911 2.48906 -1.78903 0.09563 2.10072 0.64195 2.47988 2.66961 -1.77564 -1.23040 0.60754 -1.44772 2.95373 2.61426 0.73253 0.79294 -1.08879 0.86477 2.96409 -1.20326 -3.13793 -1.03861 1.07722 -1.00749 0.98737 0.86040 2.85526 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00017 0.00002 0.00041 0.00084 0.00001 -0.00003 -0.00000 -0.00004 -0.00059 0.00057 -0.00024 -0.00004 -0.00015 0.00006 0.00002 -0.00001 0.00042 -0.00001 0.00003 0.00002 0.00002 0.00003 0.00010 0.00022 -0.00024 -0.00039 0.00004 0.00015 -0.00254 0.00127 -0.00074 -0.00120 0.00290 0.00005 0.00105 0.00045 0.00041 -0.00051 -0.00007 -0.00002 -0.00244 0.00209 0.00010 -0.00045 -0.00014 -0.00137 -0.00068 -0.00003 -0.00003 0.00010 -0.00005 -0.00002 0.00001 -0.00002 -0.00047 0.00052 0.00095 -0.00044 -0.00145 -0.00087 -0.00003 -0.00051 0.00034 0.00028 0.00019 -0.00034 -0.00049 0.00000 -0.00047 0.00129 -0.00103 0.00073 0.00104 0.00091 0.00067 0.00054 0.00221 0.00241 0.00257 0.00276 -0.00333 -0.00338 -0.00140 -0.00145 -0.00183 -0.00188 -0.00094 0.00064 -0.00000 0.00157 0.00082 0.00239 0.00056 0.00107 0.00288 0.00339 -0.00012 0.00039 -0.00158 -0.00156 -0.00155 0.00001 0.00003 0.00004 -0.00211 -0.00263 -0.00210 -0.00262 0.00000 0.00020 -0.00001 -0.00044 -0.00100 -0.00000 0.00002 -0.00000 -0.00009 0.00072 -0.00063 0.00023 0.00003 0.00014 -0.00005 -0.00005 0.00001 -0.00045 0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00008 -0.00023 0.00023 0.00024 -0.00009 -0.00006 0.00272 -0.00142 0.00088 0.00135 -0.00333 -0.00016 -0.00103 -0.00040 -0.00039 0.00068 0.00001 0.00005 0.00265 -0.00230 -0.00005 0.00049 0.00014 0.00145 0.00053 0.00003 0.00005 -0.00009 0.00004 -0.00001 -0.00003 0.00004 0.00031 -0.00063 -0.00086 0.00033 0.00186 0.00080 0.00015 0.00051 -0.00027 -0.00030 -0.00020 0.00039 0.00033 0.00025 0.00024 -0.00152 0.00069 -0.00108 -0.00090 -0.00078 -0.00072 -0.00059 -0.00259 -0.00281 -0.00273 -0.00295 0.00350 0.00368 0.00131 0.00149 0.00179 0.00197 0.00116 -0.00057 0.00035 -0.00138 -0.00068 -0.00241 -0.00071 -0.00118 -0.00340 -0.00387 0.00006 -0.00040 0.00179 0.00175 0.00176 0.00011 0.00007 0.00008 0.00211 0.00276 0.00212 0.00276 0.00002 0.00004 0.00001 -0.00003 -0.00016 0.00001 -0.00001 -0.00001 -0.00013 0.00013 -0.00005 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00000 0.00001 0.00000 0.00002 0.00004 0.00002 -0.00000 -0.00001 -0.00015 -0.00005 0.00010 0.00019 -0.00015 0.00014 0.00015 -0.00044 -0.00011 0.00003 0.00004 0.00001 0.00017 -0.00006 0.00003 0.00021 -0.00021 0.00005 0.00004 -0.00000 0.00008 -0.00014 0.00000 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00016 -0.00010 0.00009 -0.00010 0.00041 -0.00007 0.00012 0.00000 0.00006 -0.00002 -0.00002 0.00005 -0.00016 0.00026 -0.00023 -0.00023 -0.00035 -0.00034 0.00014 0.00014 -0.00005 -0.00005 -0.00038 -0.00040 -0.00017 -0.00019 0.00017 0.00030 -0.00009 0.00004 -0.00004 0.00008 0.00022 0.00006 0.00035 0.00018 0.00015 -0.00002 -0.00015 -0.00011 -0.00052 -0.00047 -0.00006 -0.00002 0.00021 0.00019 0.00021 0.00012 0.00010 0.00012 0.00000 0.00012 0.00002 0.00015 1.93768 1.94112 1.93466 2.90917 2.89162 1.82610 1.86500 1.82443 3.29693 3.42904 3.31598 2.90602 1.82395 2.73426 1.86598 1.85237 1.83760 3.23612 1.87608 1.82542 1.82481 1.83955 2.69238 2.66680 2.70981 1.88202 1.87976 1.87586 1.85726 1.83714 1.73672 2.06300 2.12565 1.79886 1.93554 2.05725 1.95811 1.89870 1.87785 1.83872 1.81555 1.82433 1.78920 1.75217 1.93721 1.84898 1.91517 1.71984 1.83290 1.87792 1.95986 1.95584 1.90715 1.88372 1.87771 3.12569 3.10175 3.01023 3.12849 3.05386 3.03982 2.99351 3.12058 3.07652 2.97568 3.14278 3.10826 3.26532 3.24000 -2.94613 -0.65380 -0.92441 1.36792 -2.69619 -0.71063 -0.67943 1.30613 0.94390 -1.00005 -1.05669 -3.00064 -1.70581 0.29941 2.48897 -1.78900 0.09559 2.10081 0.64217 2.47994 2.66995 -1.77546 -1.23025 0.60752 -1.44787 2.95363 2.61374 0.73206 0.79288 -1.08881 0.86498 2.96428 -1.20306 -3.13781 -1.03851 1.07733 -1.00749 0.98749 0.86042 2.85540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.000737 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.518875e-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 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 12 14 19 8 10 22 12 14 15 17 17 18 20 21 23 24 25 1.0254 1.0272 1.0238 1.5395 1.5303 0.9663 0.9869 0.9655 1.7447 1.8145 1.7548 1.5378 0.9652 1.4469 0.9874 0.9802 0.9724 1.7125 0.9928 0.966 0.9656 0.9734 1.4247 1.4112 1.434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 6 9 9 12 8 8 10 2 2 4 14 14 15 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 14 12 14 14 10 22 22 4 12 12 15 17 17 17 18 18 20 21 21 23 24 25 24 25 25 107.8321 107.7104 107.4822 106.4074 105.25 99.5152 118.1933 121.7818 103.0918 110.9045 117.8704 112.1887 108.7871 107.5828 105.3547 104.022 104.5145 102.5253 100.3888 110.9914 105.939 109.7265 98.5481 105.0172 107.5955 112.2913 112.0614 109.2736 107.9298 107.5842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 5 5 13 1 1 5 1 5 5 2 3 6 8 12 14 17 2 3 6 8 12 14 11 16 19 7 11 13 16 11 16 19 7 11 13 13 5 4 4 3 1 2 13 5 4 4 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.7233 172.4687 179.2554 174.9499 174.1729 171.5088 178.7962 176.2677 170.4953 180.0691 178.0874 187.0978 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 14 14 6 6 9 9 12 12 9 9 12 12 14 14 8 8 8 10 10 10 14 14 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 16 16 16 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 2 4 15 17 15 17 15 17 20 21 20 21 20 21 23 24 25 23 24 25 3 18 3 -168.7877 -37.4468 -52.945 78.3959 -154.488 -40.724 -38.9255 74.8385 54.1033 -57.2755 -60.5345 -171.9132 -97.7455 17.1378 142.6128 -102.5039 5.4791 120.3624 36.7808 142.0869 152.9571 -101.7368 -70.4965 34.8096 -82.9483 169.2365 149.7862 41.971 45.4321 -62.383 49.5479 169.8301 -68.9418 -179.7904 -59.5082 61.7199 -57.7248 56.5722 49.2971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0254803095 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0979,1.7983,1.6486;.8493,1.0941,1.728;.3088,2.3892,.8163;1.4976,-.7331,2.1824;2.3592,-.5643,-.7749;1.8686,-1.4076,-.9329;-2.0119,.4687,1.0959;-.7635,1.2853,1.4461;3.2774,-.7494,-.9994;-2.697,1.0829,.809;1.9211,.0492,1.8106;2.129,-.1968,.8769;1.0479,1.3522,-2.2421;1.5769,.6801,-1.7623;.173,.953,-2.2986;.5876,3.1905,-.3771;.7914,2.5371,-1.0987;1.4077,3.6745,-.2294;.8828,-2.8024,-1.0902;.4232,-2.6669,-1.9245;.2294,-2.5527,-.4219;-1.8102,-.6221,.1542;-.8444,-1.4798,.728;-2.9809,-1.3494,-.0736;-1.3327,-.1625,-1.0888; 0.000000 1.032818 0.000000 1.042280 1.673427 0.000000 2.941404 1.991343 3.609400 0.000000 4.070479 3.360728 3.931805 3.084857 0.000000 4.480739 3.791761 4.461809 3.208974 0.988309 0.000000 2.554396 2.996208 3.025288 3.865424 4.865573 4.763885 0.000000 1.022844 1.648315 1.662837 3.119013 4.254985 4.454059 1.532371 0.000000 4.859227 4.090600 4.686144 3.645841 0.963197 1.556414 5.818179 5.142877 0.000000 3.004684 3.663386 3.277379 4.772639 5.548614 5.484609 0.963734 2.045780 6.505460 0.000000 2.531737 1.499181 3.010585 0.964140 2.693145 3.106706 4.019428 2.977886 3.220808 4.837192 0.000000 2.949818 2.007124 3.162935 1.546139 1.707744 2.192930 4.199781 3.299544 2.268219 4.993214 0.987702 0.000000 4.029792 3.983388 3.312927 4.911881 2.746850 3.162858 4.613591 4.109542 3.306257 4.837981 4.345645 3.646408 0.000000 3.882281 3.589246 3.343375 4.190928 1.770755 2.265237 4.592763 4.017125 2.348843 5.003987 3.644464 2.835338 0.980676 0.000000 4.037466 4.085431 3.432791 4.967583 3.066511 3.211285 4.065863 3.874337 3.771356 4.232184 4.556158 3.902810 0.963325 1.527415 0.000000 2.506358 2.982441 1.464322 4.772223 4.170822 4.805438 4.041731 2.963023 4.810958 4.078884 4.053723 3.927204 2.658840 3.033088 2.978347 0.000000 2.928225 3.174201 1.980404 4.685981 3.490249 4.092480 4.117439 3.234301 4.122031 4.233560 3.991245 3.628588 1.666527 2.122722 2.081315 0.994519 0.000000 2.960190 3.286565 1.988270 5.025091 4.378399 5.151175 4.871126 3.637288 4.864077 4.964225 4.191418 4.090400 3.094134 3.368213 3.634979 0.963739 1.558572 0.000000 5.411409 4.808920 5.560247 3.920428 2.699683 1.715258 4.884463 5.084460 3.155535 5.613987 4.198123 3.494465 4.314450 3.614022 4.008337 6.042385 5.340299 6.554887 0.000000 5.728136 5.260004 5.752348 4.664846 3.080733 2.158363 4.988458 5.328152 3.560811 5.591866 4.855129 4.105971 4.079758 3.544007 3.647786 6.060627 5.282043 6.637521 0.962106 0.000000 4.820341 4.278503 5.095248 3.420822 2.935043 2.063835 4.056581 4.382381 3.588320 4.826604 3.823114 3.293267 4.385291 3.750086 3.976765 5.754536 5.165272 6.340621 0.967371 1.519299 0.000000 3.425302 3.534821 3.741190 3.881650 4.272038 3.915592 1.455118 2.530383 5.218286 2.030356 4.137269 4.027427 4.220023 4.103756 3.525658 4.535164 4.280048 5.381744 3.681551 3.672889 2.866816 0.000000 3.532918 3.239376 4.038141 2.856201 3.655099 3.181802 2.301096 2.857948 4.528433 3.163208 3.340370 3.241786 4.519065 4.090110 4.014179 5.008346 4.706174 5.705730 2.835125 3.170432 1.904295 1.413327 0.000000 4.727896 4.887375 5.058740 5.052331 5.442872 4.925358 2.368935 3.764014 6.354798 2.602991 5.434700 5.323778 5.313366 5.267230 4.494289 5.782433 5.512341 6.672607 4.251173 4.092629 3.446009 1.396904 2.285622 0.000000 3.658584 3.778179 3.582652 4.363168 3.727028 3.438474 2.373299 2.974218 4.648233 2.648388 4.363399 3.981071 3.048257 3.103161 2.230540 3.928977 3.435147 4.792873 3.446373 3.170799 2.932207 1.408622 2.296596 2.270600 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2323,-1.75,1.1924;-1.2983,-.8246,1.6464;-1.828,-1.7228,.3376;-.5068,.6767,2.6879;-1.3909,2.1798,.1433;-.4656,2.5168,.0593;1.189,-1.9375,.4006;-.263,-1.8557,.8835;-1.9466,2.9608,.238;1.258,-2.6832,-.206;-1.3665,.5345,2.2753;-1.3949,1.1765,1.5252;-1.8064,.5761,-2.0478;-1.7129,1.1942,-1.2922;-.8978,.3297,-2.252;-2.6336,-1.6668,-.884;-2.3718,-.8231,-1.3408;-3.5556,-1.5465,-.6307;1.1971,2.9278,-.0322;1.4015,2.8545,-.9695;1.5362,2.1038,.3446;1.7398,-.7114,-.1569;1.6448,.2721,.8536;3.0799,-.8517,-.5255;1.0193,-.2772,-1.2868; 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0.000000 1.025366 0.000000 1.027179 1.658774 0.000000 3.025791 2.064460 3.681841 0.000000 4.168390 3.446530 4.054701 3.142364 0.000000 4.557232 3.853715 4.565639 3.274646 0.986919 0.000000 2.561526 3.028485 3.036064 4.096703 5.050801 4.949274 0.000000 1.023772 1.654738 1.653791 3.267696 4.370419 4.554057 1.537807 0.000000 4.981264 4.217130 4.817580 3.745721 0.965452 1.563453 6.012095 5.274904 0.000000 3.046520 3.719226 3.330857 5.007993 5.768156 5.702547 0.965196 2.087024 6.724986 0.000000 2.564640 1.539485 3.028064 0.966326 2.729391 3.137348 4.142824 3.045115 3.317653 4.972926 0.000000 3.008827 2.064811 3.227330 1.553745 1.744728 2.218989 4.347257 3.384782 2.359619 5.162242 0.987430 0.000000 3.802997 3.773483 3.198570 4.765827 2.786594 3.077036 4.204111 3.765691 3.432122 4.491049 4.203566 3.563360 0.000000 3.767329 3.474439 3.308182 4.117191 1.814504 2.204199 4.413442 3.840987 2.463703 4.883358 3.558923 2.787595 0.980246 0.000000 3.612607 3.660773 3.186371 4.617754 3.081416 3.118862 3.449826 3.320503 3.875758 3.730384 4.214724 3.663786 0.972415 1.538956 0.000000 2.555657 3.026851 1.530267 4.883691 4.297485 4.916918 4.072765 2.992756 4.925880 4.147409 4.107259 4.016932 2.695486 3.078512 3.010147 0.000000 2.880628 3.146139 1.968562 4.745747 3.616184 4.177478 4.018829 3.138851 4.254084 4.173426 4.006642 3.692893 1.712497 2.175997 2.144885 0.992777 0.000000 3.056431 3.354803 2.081793 5.100519 4.403565 5.164886 4.925713 3.702993 4.875909 5.060463 4.222564 4.126160 3.164426 3.381024 3.685361 0.965966 1.563777 0.000000 5.346523 4.749016 5.534031 3.945949 2.727985 1.754770 4.889786 5.020735 3.243285 5.646436 4.180612 3.488094 4.005954 3.414141 3.647628 6.045071 5.288564 6.493085 0.000000 5.870294 5.383248 5.941415 4.820800 3.199163 2.270591 5.209180 5.479126 3.658431 5.852468 4.970347 4.225056 3.945757 3.503363 3.563099 6.265811 5.424557 6.753935 0.965649 0.000000 4.696562 4.193516 4.974807 3.563516 2.964052 2.129460 3.978268 4.248301 3.688023 4.749499 3.859140 3.328122 3.835810 3.376194 3.293818 5.630168 4.951551 6.179645 0.973439 1.538566 0.000000 3.477796 3.622341 3.829696 4.169284 4.561043 4.207920 1.446913 2.557093 5.512510 2.019900 4.328415 4.260810 3.860896 3.999498 2.962945 4.649120 4.279673 5.492466 3.763414 3.960174 2.835343 0.000000 3.518233 3.254300 4.030707 3.099212 3.783496 3.315087 2.317268 2.835217 4.689469 3.177672 3.463013 3.366914 4.032282 3.816005 3.298955 5.016281 4.595293 5.704053 2.786248 3.275984 1.831005 1.424724 0.000000 4.768255 4.951253 5.164680 5.295772 5.774829 5.272899 2.373617 3.787239 6.696275 2.612753 5.598462 5.550478 5.055825 5.247965 4.102629 5.950868 5.583586 6.831989 4.418860 4.477161 3.508751 1.411195 2.312705 0.000000 3.853059 4.020699 3.828438 4.772075 4.177555 3.865331 2.389236 3.103172 5.080794 2.638577 4.703369 4.375954 2.817880 3.172113 1.846866 4.171451 3.579122 5.020511 3.592560 3.504015 2.880502 1.433972 2.311710 2.295745 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0922,-1.8292,1.1871;-1.345,-.9138,1.5738;-1.6316,-1.9657,.3237;-1.0343,.8069,2.6715;-1.8956,2.0604,-.0783;-1.0336,2.5401,-.1069;1.3866,-1.7269,.5496;-.102,-1.7956,.9291;-2.5846,2.7337,-.1418;1.6434,-2.4934,.0223;-1.7561,.4618,2.1295;-1.8291,1.0826,1.3651;-1.3293,.1659,-2.0418;-1.6122,.855,-1.4047;-.3901,.0238,-1.8336;-2.3528,-2.108,-1.0185;-2.0587,-1.2737,-1.4691;-3.309,-2.0269,-.9078;.6417,3.0621,-.099;.9367,3.2248,-1.0039;1.0552,2.2177,.1531;1.8862,-.4884,-.0073;1.4576,.5705,.8441;3.2943,-.472,-.0985;1.3642,-.2387,-1.3194; 0.7094816 0.5674533 0.4600468 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.30D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 -2.86231301e+00 1.07883420e+00 2.94931931e-01 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000663508 0.000393768 0.000267383 -0.001856956 0.001857071 -0.000009294 -0.000816973 -0.001661145 0.002509014 -0.000700405 -0.002320547 0.001662528 -0.000203552 0.001332083 0.000080712 0.000150722 -0.000734312 -0.000348883 -0.001125395 0.000975509 0.001986854 0.000109156 -0.000409436 -0.000494626 0.002663348 -0.000087130 -0.000634327 -0.001227896 0.000042524 -0.001043679 0.001983585 0.000670346 0.001523383 0.000527021 -0.000204675 -0.001986974 0.001456883 0.001985937 -0.001917390 0.001627223 -0.001851895 0.001271567 -0.004289118 -0.002077345 0.000140534 -0.000713997 0.001779631 -0.000742205 -0.000097668 -0.000182912 -0.000800003 0.001973682 0.002237004 0.000139320 0.003263491 -0.001765763 0.000527740 -0.001742854 -0.000221005 -0.004239235 -0.003347867 0.001893968 0.003671854 0.000554569 0.005506824 0.005415511 0.007027699 -0.005849623 0.002981885 -0.010498340 -0.004968397 -0.001095651 0.004620133 0.003659520 -0.008866019 0.010498340 0.002769789 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075777262473 -860.075785125318 -0.000007862845 -860.075785157201 -0.000000031883 -860.075785201962 -0.000000044761 -860.075785203505 -0.000000001543 -860.075785203572 -0.000000000067 -860.075785203586 -0.000000000014 -860.075785204 7 8.572797245907e+02 -3.650878876379e+03 1.127910865707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT15144.800S Tue Apr 25 07:33:30 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.788250 0.507460 0.553190 0.307001 -0.777269 0.449685 -0.826616 0.536239 0.339697 0.328735 -0.672082 0.409748 -0.648105 0.379572 0.300800 -0.764535 0.438513 0.335169 -0.620023 0.302442 0.310529 0.986005 -0.465830 -0.442525 -0.479548 -0.00000 -24.64724 -24.64349 -24.63758 -19.17267 -19.13653 -19.13459 -19.13414 -19.13294 -19.12557 -19.12092 -6.85529 -1.19744 -1.15600 -1.15027 -1.07751 -1.03193 -1.02585 -1.02106 -1.01346 -1.00945 -1.00325 -0.58048 -0.57338 -0.57184 -0.54869 -0.54246 -0.54108 -0.53927 -0.53406 -0.51899 -0.49905 -0.49501 -0.44101 -0.43777 -0.42861 -0.41906 -0.41610 -0.40676 -0.40508 -0.40019 -0.39116 -0.38576 -0.38173 -0.36845 -0.36335 -0.33849 -0.33728 -0.33224 -0.32953 -0.32586 -0.32105 -0.00535 0.01915 0.02590 0.03182 0.05989 0.06349 0.07569 0.08974 0.10574 0.11176 0.12234 0.12935 0.13755 0.14219 0.14310 0.15040 0.15344 0.16293 0.16692 0.17965 0.18352 0.18571 0.19534 0.20268 0.20610 0.20872 0.21895 0.22672 0.22802 0.23817 0.24335 0.25290 0.25370 0.26172 0.26401 0.27067 0.27514 0.28220 0.28633 0.28829 0.29503 0.30150 0.30597 0.30932 0.31812 0.32156 0.32328 0.33746 0.33966 0.35282 0.37216 0.37884 0.38903 0.39794 0.42112 0.43112 0.45893 0.46790 0.48034 0.49242 0.50006 0.50721 0.52260 0.52583 0.54259 0.54620 0.55368 0.56085 0.57815 0.58462 0.58843 0.60842 0.61902 0.62609 0.64732 0.65982 0.67505 0.69829 0.70434 0.77599 0.93453 0.95363 0.95789 0.96966 0.97225 0.98189 0.98554 0.99677 1.01570 1.01857 1.03152 1.04415 1.05889 1.07409 1.07938 1.09613 1.09860 1.10315 1.11147 1.12259 1.14202 1.14836 1.17528 1.19406 1.21740 1.25642 1.25832 1.26486 1.27600 1.29671 1.30958 1.32961 1.34004 1.35042 1.35271 1.35983 1.36895 1.37836 1.38489 1.40020 1.40326 1.41495 1.42274 1.43971 1.44736 1.44878 1.47993 1.48406 1.49709 1.52339 1.52427 1.55146 1.57136 1.57622 1.59402 1.60897 1.61691 1.63642 1.65731 1.66830 1.69583 1.70195 1.71759 1.75564 1.76448 1.79112 1.82034 1.86933 1.88297 1.98331 2.00331 2.01102 2.02031 2.03885 2.05207 2.06229 2.09322 2.16428 2.19838 2.24300 2.25596 2.26526 2.29834 2.33021 2.35220 2.36062 2.41040 2.42557 2.43750 2.49078 2.58253 2.60903 2.61999 2.62613 2.64886 2.69355 2.71897 2.73794 2.74659 2.77240 2.80143 2.81935 2.85014 2.87613 3.07177 3.09362 3.10361 3.11593 3.12453 3.13493 3.14113 3.14943 3.15418 3.16923 3.17017 3.20893 3.22122 3.27884 3.29380 3.29723 3.31110 3.31780 3.33043 3.35256 3.50669 3.53092 3.67279 3.69678 3.71137 3.72271 3.74113 3.78416 3.79669 3.80834 3.82347 3.83545 3.84505 3.85147 3.87562 3.88513 3.89379 3.90895 3.91533 3.92256 3.93644 3.95405 3.95915 3.96566 4.09417 4.21412 4.24005 4.36335 4.64792 4.66400 4.96393 4.98968 5.00443 5.03646 5.04660 5.05517 5.13444 5.28267 5.36508 5.38668 5.40232 5.45484 5.47549 5.54492 5.63019 5.64896 5.65360 5.66882 5.71487 5.75178 5.75964 6.30637 6.32163 6.36283 6.40415 6.42738 6.45841 6.52565 6.61975 6.65869 14.54732 49.85643 49.88152 49.91232 49.92476 49.93345 49.94338 49.96109 66.83495 66.85322 66.85693 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.729776 0.504035 0.520528 0.308958 -0.763942 0.430891 -0.813342 0.543082 0.346777 0.330285 -0.677750 0.405106 -0.645213 0.359801 0.285415 -0.749558 0.418085 0.335444 -0.659537 0.313516 0.320646 0.978298 -0.448269 -0.438173 -0.475308 -0.00000 -3.28418711e+00 7.55904728e-01 3.24625950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3476 1.9213 0.8251 8.6055 -73.3091 -57.7933 -76.4572 -5.0437 -1.6117 -3.2266 -4.1225 11.3932 -7.2707 -5.0437 -1.6117 -3.2266 -111.9903 14.1218 30.0975 -11.4648 7.9453 -17.0673 17.5878 18.0459 -21.3736 -3.1032 -1364.1665 -1060.1345 -641.2403 43.7971 58.6715 -134.1000 -73.8545 -18.5354 17.2874 -299.7467 -387.2872 -281.1654 -0.7876 -33.3912 3.3730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0757852 2.59E-9 9.216E-6 3.029661,-0.3455972,-2.6840638,-5.6617465,-3.2347368,5.0660294 C01 [X(B1F3H14O7)] 3.2115005 1.0692533 0.0749726 0.000018688 0.000012202 0.000012815 -0.000000468 0.000000862 0.000002377 0.000004025 0.000008155 -0.000023060 0.000010406 -0.000002139 -0.000005006 0.000006871 -0.000014229 -0.000005491 -0.000010154 0.000002365 0.000001186 0.000007127 0.000002268 0.000002486 0.000006630 0.000007841 -0.000003427 -0.000005808 -0.000006529 -0.000011652 0.000009317 0.000011138 0.000015375 0.000002211 0.000014476 -0.000008729 0.000002224 -0.000006671 -0.000013690 -0.000008421 -0.000016571 -0.000002106 -0.000011511 0.000000006 -0.000004497 -0.000008859 -0.000000852 -0.000001466 -0.000003830 -0.000002693 -0.000005214 0.000001604 -0.000004938 -0.000004060 0.000008318 0.000000421 -0.000016283 -0.000006190 -0.000024511 0.000001154 -0.000012438 -0.000002663 0.000002928 -0.000002447 0.000006645 0.000010602 -0.000006129 -0.000001176 0.000019947 0.000003645 0.000008581 0.000017066 -0.000006761 0.000003981 0.000017609 0.000001948 0.000004034 0.000001136 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0984,1.7881,1.6339;.8425,1.0879,1.7199;.3413,2.4112,.8543;1.6393,-.7458,2.2344;2.5509,-.5765,-.7681;2.0631,-1.4165,-.9427;-2.0474,.5426,.9968;-.763,1.2973,1.3785;3.4654,-.7314,-1.036;-2.7422,1.1576,.7312;1.983,.0592,1.8248;2.2347,-.2018,.9064;.782,1.1516,-2.0526;1.4776,.5843,-1.6587;-.0489,.7081,-1.8104;.6555,3.2608,-.379;.7583,2.5501,-1.0646;1.5224,3.6795,-.299;.9165,-2.736,-1.0953;.6008,-2.7897,-2.0063;.1785,-2.3449,-.5953;-1.9296,-.5753,.0856;-.887,-1.4172,.5694;-3.125,-1.3197,-.0056;-1.5785,-.1552,-1.2397; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF52 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0984,1.7881,1.6339;.8425,1.0879,1.7199;.3413,2.4112,.8543;1.6393,-.7458,2.2344;2.5509,-.5765,-.7681;2.0631,-1.4165,-.9427;-2.0474,.5426,.9968;-.763,1.2973,1.3785;3.4654,-.7314,-1.036;-2.7422,1.1576,.7312;1.983,.0592,1.8248;2.2347,-.2018,.9064;.782,1.1516,-2.0526;1.4776,.5843,-1.6587;-.0489,.7081,-1.8104;.6555,3.2608,-.379;.7583,2.5501,-1.0646;1.5224,3.6795,-.299;.9165,-2.736,-1.0953;.6008,-2.7897,-2.0063;.1785,-2.3449,-.5953;-1.9296,-.5753,.0856;-.887,-1.4172,.5694;-3.125,-1.3197,-.0056;-1.5785,-.1552,-1.2397; Optimization 7H2O-BF3/ CONF52 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF52/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 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 12 14 19 8 10 22 12 14 15 17 17 18 20 21 23 24 25 1.0254 1.0272 1.0238 1.5395 1.5303 0.9663 0.9869 0.9655 1.7447 1.8145 1.7548 1.5378 0.9652 1.4469 0.9874 0.9802 0.9724 1.7125 0.9928 0.966 0.9656 0.9734 1.4247 1.4112 1.434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 6 9 9 12 8 8 10 2 2 4 14 14 15 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 14 12 14 14 10 22 22 4 12 12 15 17 17 17 18 18 20 21 21 23 24 25 24 25 25 107.8321 107.7104 107.4822 106.4074 105.25 99.5152 118.1933 121.7818 103.0918 110.9045 117.8704 112.1887 108.7871 107.5828 105.3547 104.022 104.5145 102.5253 100.3888 110.9914 105.939 109.7265 98.5481 105.0172 107.5955 112.2913 112.0614 109.2736 107.9298 107.5842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 5 5 13 1 1 5 1 5 5 13 2 3 6 8 12 14 17 2 3 6 8 12 14 17 11 16 19 7 11 13 16 11 16 19 7 11 13 16 13 5 4 4 3 1 2 13 5 4 4 3 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.0979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7233 172.4687 179.2554 174.9499 174.1729 171.5088 178.7962 176.2677 170.4953 180.0691 178.0874 187.0978 185.6235 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 14 14 6 6 9 9 12 12 9 9 12 12 14 14 8 8 8 10 10 10 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 16 16 16 16 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 2 4 15 17 15 17 15 17 20 21 20 21 20 21 23 24 25 23 24 25 3 18 3 18 -168.7877 -37.4468 -52.945 78.3959 -154.488 -40.724 -38.9255 74.8385 54.1033 -57.2755 -60.5345 -171.9132 -97.7455 17.1378 142.6128 -102.5039 5.4791 120.3624 36.7808 142.0869 152.9571 -101.7368 -70.4965 34.8096 -82.9483 169.2365 149.7862 41.971 45.4321 -62.383 49.5479 169.8301 -68.9418 -179.7904 -59.5082 61.7199 -57.7248 56.5722 49.2971 163.5941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00125 0.00160 0.00194 0.00236 0.00289 0.00369 0.00407 0.00453 0.00609 0.00711 0.00780 0.00959 0.00984 0.01042 0.01117 0.01317 0.01371 0.01484 0.01510 0.01654 0.01723 0.01822 0.01871 0.01999 0.02357 0.02392 0.02722 0.02794 0.02912 0.03102 0.03259 0.03566 0.03696 0.04424 0.04940 0.05501 0.05813 0.06266 0.06657 0.06912 0.07367 0.07894 0.08548 0.09692 0.16365 0.17050 0.17733 0.23848 0.25960 0.28033 0.32835 0.34422 0.35771 0.37480 0.38289 0.42412 0.43771 0.45274 0.46093 0.48251 0.48863 0.50238 0.52433 0.52453 0.52470 0.52533 0.52675 1.56568 Angle between quadratic step and forces= 70.17 degrees. 1 2 0.00097786 0.00000076 0.00000073 0.00000020 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 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 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 1.93766 1.94109 1.93465 2.90920 2.89179 1.82609 1.86501 1.82444 3.29706 3.42892 3.31603 2.90603 1.82396 2.73427 1.86597 1.85240 1.83760 3.23615 1.87608 1.82541 1.82481 1.83953 2.69234 2.66677 2.70981 1.88202 1.87990 1.87592 1.85716 1.83696 1.73687 2.06286 2.12549 1.79929 1.93565 2.05723 1.95806 1.89869 1.87767 1.83879 1.81553 1.82412 1.78940 1.75212 1.93717 1.84898 1.91509 1.71999 1.83290 1.87790 1.95985 1.95584 1.90718 1.88373 1.87770 3.12585 3.10186 3.01015 3.12860 3.05345 3.03989 2.99339 3.12058 3.07645 2.97570 3.14280 3.10821 3.26547 3.23974 -2.94590 -0.65357 -0.92406 1.36827 -2.69632 -0.71077 -0.67938 1.30618 0.94428 -0.99965 -1.05653 -3.00045 -1.70598 0.29911 2.48906 -1.78903 0.09563 2.10072 0.64195 2.47988 2.66961 -1.77564 -1.23040 0.60754 -1.44772 2.95373 2.61426 0.73253 0.79294 -1.08879 0.86477 2.96409 -1.20326 -3.13793 -1.03861 1.07722 -1.00749 0.98737 0.86040 2.85526 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00012 0.00000 0.00011 -0.00041 0.00001 -0.00005 -0.00001 -0.00014 0.00045 0.00069 0.00004 -0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00009 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00008 -0.00006 -0.00034 -0.00018 0.00005 0.00061 -0.00013 0.00066 0.00032 -0.00148 -0.00016 0.00023 0.00009 0.00017 0.00067 -0.00009 0.00009 0.00050 -0.00005 -0.00009 0.00015 0.00002 -0.00134 -0.00095 -0.00004 0.00001 0.00002 -0.00002 0.00005 -0.00003 -0.00002 -0.00015 -0.00009 0.00037 -0.00030 0.00061 0.00060 0.00016 0.00011 -0.00008 -0.00033 0.00012 0.00013 0.00004 0.00027 -0.00021 0.00001 -0.00061 -0.00039 -0.00006 0.00023 -0.00052 -0.00023 -0.00100 -0.00101 -0.00045 -0.00046 0.00036 0.00092 -0.00047 0.00009 -0.00004 0.00052 0.00005 0.00024 0.00004 0.00024 -0.00029 -0.00009 -0.00079 -0.00004 -0.00221 -0.00145 -0.00070 0.00006 -0.00021 -0.00013 -0.00016 -0.00012 -0.00004 -0.00007 0.00033 0.00053 0.00054 0.00074 -0.00003 0.00012 0.00000 0.00011 -0.00041 0.00001 -0.00005 -0.00001 -0.00014 0.00045 0.00069 0.00004 -0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00009 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00008 -0.00006 -0.00034 -0.00018 0.00005 0.00061 -0.00013 0.00066 0.00032 -0.00148 -0.00016 0.00023 0.00009 0.00017 0.00067 -0.00009 0.00009 0.00050 -0.00005 -0.00009 0.00015 0.00002 -0.00134 -0.00095 -0.00004 0.00001 0.00002 -0.00002 0.00005 -0.00003 -0.00002 -0.00015 -0.00009 0.00037 -0.00030 0.00061 0.00060 0.00016 0.00011 -0.00008 -0.00033 0.00012 0.00013 0.00004 0.00027 -0.00021 0.00001 -0.00061 -0.00039 -0.00006 0.00023 -0.00052 -0.00023 -0.00100 -0.00101 -0.00045 -0.00046 0.00036 0.00092 -0.00047 0.00009 -0.00004 0.00052 0.00005 0.00024 0.00004 0.00024 -0.00029 -0.00009 -0.00079 -0.00004 -0.00221 -0.00146 -0.00069 0.00006 -0.00021 -0.00013 -0.00016 -0.00012 -0.00004 -0.00007 0.00033 0.00053 0.00054 0.00074 1.93763 1.94121 1.93465 2.90931 2.89138 1.82610 1.86496 1.82443 3.29692 3.42936 3.31673 2.90607 1.82395 2.73425 1.86598 1.85236 1.83761 3.23606 1.87609 1.82542 1.82483 1.83953 2.69231 2.66677 2.70990 1.88196 1.87956 1.87574 1.85721 1.83757 1.73674 2.06353 2.12581 1.79781 1.93549 2.05746 1.95816 1.89886 1.87834 1.83870 1.81562 1.82462 1.78936 1.75203 1.93731 1.84900 1.91375 1.71904 1.83285 1.87791 1.95987 1.95582 1.90723 1.88370 1.87768 3.12570 3.10176 3.01052 3.12830 3.05406 3.04049 2.99355 3.12069 3.07637 2.97538 3.14292 3.10834 3.26551 3.24001 -2.94611 -0.65356 -0.92467 1.36788 -2.69638 -0.71054 -0.67990 1.30595 0.94328 -1.00065 -1.05698 -3.00092 -1.70562 0.30003 2.48860 -1.78894 0.09559 2.10124 0.64199 2.48013 2.66964 -1.77541 -1.23069 0.60745 -1.44851 2.95370 2.61205 0.73108 0.79225 -1.08873 0.86456 2.96396 -1.20342 -3.13805 -1.03865 1.07714 -1.00716 0.98790 0.86094 2.85600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.003280 0.000978 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.979416e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.6266625833 25 25 25 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) -0.0253065476 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.025366 0.000000 1.027179 1.658774 0.000000 3.025791 2.064460 3.681841 0.000000 4.168390 3.446530 4.054701 3.142364 0.000000 4.557232 3.853715 4.565639 3.274646 0.986919 0.000000 2.561526 3.028485 3.036064 4.096703 5.050801 4.949274 0.000000 1.023772 1.654738 1.653791 3.267696 4.370419 4.554057 1.537807 0.000000 4.981264 4.217130 4.817580 3.745721 0.965452 1.563453 6.012095 5.274904 0.000000 3.046520 3.719226 3.330857 5.007993 5.768156 5.702547 0.965196 2.087024 6.724986 0.000000 2.564640 1.539485 3.028064 0.966326 2.729391 3.137348 4.142824 3.045115 3.317653 4.972926 0.000000 3.008827 2.064811 3.227330 1.553745 1.744728 2.218989 4.347257 3.384782 2.359619 5.162242 0.987430 0.000000 3.802997 3.773483 3.198570 4.765827 2.786594 3.077036 4.204111 3.765691 3.432122 4.491049 4.203566 3.563360 0.000000 3.767329 3.474439 3.308182 4.117191 1.814504 2.204199 4.413442 3.840987 2.463703 4.883358 3.558923 2.787595 0.980246 0.000000 3.612607 3.660773 3.186371 4.617754 3.081416 3.118862 3.449826 3.320503 3.875758 3.730384 4.214724 3.663786 0.972415 1.538956 0.000000 2.555657 3.026851 1.530267 4.883691 4.297485 4.916918 4.072765 2.992756 4.925880 4.147409 4.107259 4.016932 2.695486 3.078512 3.010147 0.000000 2.880628 3.146139 1.968562 4.745747 3.616184 4.177478 4.018829 3.138851 4.254084 4.173426 4.006642 3.692893 1.712497 2.175997 2.144885 0.992777 0.000000 3.056431 3.354803 2.081793 5.100519 4.403565 5.164886 4.925713 3.702993 4.875909 5.060463 4.222564 4.126160 3.164426 3.381024 3.685361 0.965966 1.563777 0.000000 5.346523 4.749016 5.534031 3.945949 2.727985 1.754770 4.889786 5.020735 3.243285 5.646436 4.180612 3.488094 4.005954 3.414141 3.647628 6.045071 5.288564 6.493085 0.000000 5.870294 5.383248 5.941415 4.820800 3.199163 2.270591 5.209180 5.479126 3.658431 5.852468 4.970347 4.225056 3.945757 3.503363 3.563099 6.265811 5.424557 6.753935 0.965649 0.000000 4.696562 4.193516 4.974807 3.563516 2.964052 2.129460 3.978268 4.248301 3.688023 4.749499 3.859140 3.328122 3.835810 3.376194 3.293818 5.630168 4.951551 6.179645 0.973439 1.538566 0.000000 3.477796 3.622341 3.829696 4.169284 4.561043 4.207920 1.446913 2.557093 5.512510 2.019900 4.328415 4.260810 3.860896 3.999498 2.962945 4.649120 4.279673 5.492466 3.763414 3.960174 2.835343 0.000000 3.518233 3.254300 4.030707 3.099212 3.783496 3.315087 2.317268 2.835217 4.689469 3.177672 3.463013 3.366914 4.032282 3.816005 3.298955 5.016281 4.595293 5.704053 2.786248 3.275984 1.831005 1.424724 0.000000 4.768255 4.951253 5.164680 5.295772 5.774829 5.272899 2.373617 3.787239 6.696275 2.612753 5.598462 5.550478 5.055825 5.247965 4.102629 5.950868 5.583586 6.831989 4.418860 4.477161 3.508751 1.411195 2.312705 0.000000 3.853059 4.020699 3.828438 4.772075 4.177555 3.865331 2.389236 3.103172 5.080794 2.638577 4.703369 4.375954 2.817880 3.172113 1.846866 4.171451 3.579122 5.020511 3.592560 3.504015 2.880502 1.433972 2.311710 2.295745 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0922,-1.8292,1.1871;-1.345,-.9138,1.5738;-1.6316,-1.9657,.3237;-1.0343,.8069,2.6715;-1.8956,2.0604,-.0783;-1.0336,2.5401,-.1069;1.3866,-1.7269,.5496;-.102,-1.7956,.9291;-2.5846,2.7337,-.1418;1.6434,-2.4934,.0223;-1.7561,.4618,2.1295;-1.8291,1.0826,1.3651;-1.3293,.1659,-2.0418;-1.6122,.855,-1.4047;-.3901,.0238,-1.8336;-2.3528,-2.108,-1.0185;-2.0587,-1.2737,-1.4691;-3.309,-2.0269,-.9078;.6417,3.0621,-.099;.9367,3.2248,-1.0039;1.0552,2.2177,.1531;1.8862,-.4884,-.0073;1.4576,.5705,.8441;3.2943,-.472,-.0985;1.3642,-.2387,-1.3194; 0.7094816 0.5674533 0.4600468 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= 326 RedAO= T EigKep= 1.30D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075785203581 -860.075785204 1 8.572797222116e+02 -3.650878878834e+03 1.127910870541e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.49D+01 1.01D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.88D+00 1.77D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.37D-02 2.50D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.05D-04 9.73D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.87D-07 4.87D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.21D-10 1.09D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.84D-13 4.34D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.29D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.746 -0.092 94.165 0.426 0.457 91.277 90.575 -0.758 88.055 0.195 0.574 85.910 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4598.400S Tue Apr 25 07:43:09 2023 -24.64724 -24.64349 -24.63758 -19.17267 -19.13653 -19.13459 -19.13414 -19.13294 -19.12557 -19.12092 -6.85529 -1.19744 -1.15600 -1.15027 -1.07751 -1.03193 -1.02585 -1.02106 -1.01346 -1.00945 -1.00325 -0.58048 -0.57338 -0.57184 -0.54869 -0.54246 -0.54108 -0.53927 -0.53406 -0.51899 -0.49905 -0.49501 -0.44101 -0.43777 -0.42861 -0.41906 -0.41610 -0.40676 -0.40508 -0.40019 -0.39116 -0.38576 -0.38173 -0.36845 -0.36335 -0.33849 -0.33728 -0.33224 -0.32953 -0.32586 -0.32105 -0.00535 0.01915 0.02590 0.03182 0.05989 0.06349 0.07569 0.08974 0.10574 0.11176 0.12234 0.12935 0.13755 0.14219 0.14310 0.15040 0.15344 0.16293 0.16692 0.17965 0.18352 0.18571 0.19534 0.20268 0.20610 0.20872 0.21895 0.22672 0.22802 0.23817 0.24335 0.25290 0.25370 0.26172 0.26401 0.27067 0.27514 0.28220 0.28633 0.28829 0.29503 0.30150 0.30597 0.30932 0.31812 0.32156 0.32328 0.33746 0.33966 0.35282 0.37216 0.37884 0.38903 0.39794 0.42112 0.43112 0.45893 0.46790 0.48034 0.49242 0.50006 0.50721 0.52260 0.52583 0.54259 0.54620 0.55368 0.56085 0.57815 0.58462 0.58843 0.60842 0.61902 0.62609 0.64732 0.65982 0.67505 0.69829 0.70434 0.77599 0.93453 0.95363 0.95789 0.96966 0.97225 0.98189 0.98554 0.99677 1.01570 1.01857 1.03152 1.04415 1.05889 1.07409 1.07938 1.09613 1.09860 1.10315 1.11147 1.12259 1.14202 1.14836 1.17528 1.19406 1.21740 1.25642 1.25832 1.26486 1.27600 1.29671 1.30958 1.32961 1.34004 1.35042 1.35271 1.35983 1.36895 1.37836 1.38489 1.40020 1.40326 1.41495 1.42274 1.43971 1.44736 1.44878 1.47993 1.48406 1.49709 1.52339 1.52427 1.55146 1.57136 1.57622 1.59402 1.60897 1.61691 1.63642 1.65731 1.66830 1.69583 1.70195 1.71759 1.75564 1.76448 1.79112 1.82034 1.86933 1.88297 1.98331 2.00331 2.01102 2.02031 2.03885 2.05207 2.06229 2.09322 2.16428 2.19838 2.24300 2.25596 2.26526 2.29834 2.33021 2.35220 2.36062 2.41040 2.42557 2.43750 2.49078 2.58253 2.60903 2.61999 2.62613 2.64886 2.69355 2.71897 2.73794 2.74659 2.77240 2.80143 2.81935 2.85014 2.87613 3.07177 3.09362 3.10361 3.11593 3.12453 3.13493 3.14113 3.14943 3.15418 3.16923 3.17017 3.20893 3.22122 3.27884 3.29380 3.29723 3.31110 3.31780 3.33043 3.35256 3.50669 3.53092 3.67279 3.69678 3.71137 3.72271 3.74113 3.78416 3.79669 3.80834 3.82347 3.83545 3.84505 3.85147 3.87562 3.88513 3.89379 3.90895 3.91533 3.92256 3.93644 3.95405 3.95915 3.96566 4.09417 4.21412 4.24005 4.36335 4.64792 4.66400 4.96393 4.98968 5.00443 5.03646 5.04660 5.05517 5.13444 5.28267 5.36508 5.38668 5.40232 5.45484 5.47549 5.54492 5.63019 5.64896 5.65360 5.66882 5.71487 5.75178 5.75964 6.30637 6.32163 6.36283 6.40415 6.42738 6.45841 6.52565 6.61975 6.65869 14.54732 49.85643 49.88152 49.91232 49.92476 49.93345 49.94338 49.96109 66.83495 66.85322 66.85693 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.729776 0.504035 0.520528 0.308958 -0.763941 0.430891 -0.813342 0.543082 0.346777 0.330285 -0.677750 0.405106 -0.645213 0.359801 0.285415 -0.749558 0.418085 0.335444 -0.659537 0.313516 0.320646 0.978298 -0.448269 -0.438173 -0.475308 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.837869 0.013727 -0.483057 0.036314 0.000003 0.003970 -0.025375 0.978298 -0.448269 -0.438173 -0.475308 -0.00000 -3.28418708e+00 7.55904791e-01 3.24625863e-01 9.57462794e+01 -9.23659454e-02 9.41645989e+01 4.25687659e-01 4.57294445e-01 9.12769233e+01 -11.7282 -4.0217 -0.0005 0.0008 0.0010 7.0544 31.5237 41.7522 48.6584 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8636 41.3435 48.3782 52.2353 60.9914 65.7496 72.6464 81.4215 114.2915 147.6256 159.2503 196.1929 201.5338 230.8153 240.8557 247.7027 249.1726 293.2542 303.9153 306.2722 311.8939 334.3400 357.4187 376.4013 380.2258 397.4136 422.7365 479.4370 492.6590 496.1035 509.5312 516.0908 539.3921 591.6480 614.1023 656.3627 736.9544 743.4737 791.1285 824.5352 866.6278 906.3209 916.8530 963.1699 999.3226 1023.5527 1137.3027 1330.8277 1597.2290 1613.1005 1632.7083 1637.8841 1649.9556 1728.3599 1754.8114 2535.5196 2588.7032 2782.1018 3240.0754 3323.9312 3375.8892 3507.7856 3656.6268 3683.1988 3818.1986 3818.3891 3819.8357 3827.1001 3828.3219 5.1971 9.2961 7.2650 7.2820 6.5138 6.7433 6.3763 5.0436 6.5237 6.9073 6.0773 5.3141 4.0275 5.5556 3.1743 1.3475 4.7797 2.8003 2.0521 2.1010 2.6932 1.1502 1.3634 2.0182 1.5022 1.8188 1.1226 1.1369 4.2756 2.5609 1.7663 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-0.000010142 0.000002380 0.000001188 0.000007126 0.000002261 0.000002470 0.000006634 0.000007846 -0.000003422 -0.000005815 -0.000006530 -0.000011648 0.000009322 0.000011132 0.000015377 0.000002218 0.000014488 -0.000008710 0.000002228 -0.000006677 -0.000013716 -0.000008421 -0.000016585 -0.000002081 -0.000011530 0.000000021 -0.000004511 -0.000008842 -0.000000845 -0.000001474 -0.000003843 -0.000002671 -0.000005204 0.000001608 -0.000004969 -0.000004081 0.000008328 0.000000427 -0.000016281 -0.000006190 -0.000024513 0.000001155 -0.000012439 -0.000002663 0.000002924 -0.000002449 0.000006646 0.000010604 -0.000006142 -0.000001178 0.000019938 0.000003637 0.000008588 0.000017063 -0.000006738 0.000003994 0.000017613 0.000001943 0.000004027 0.000001156 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0984,1.7881,1.6339;.8425,1.0879,1.7199;.3413,2.4112,.8543;1.6393,-.7458,2.2344;2.5509,-.5765,-.7681;2.0631,-1.4165,-.9427;-2.0474,.5426,.9968;-.763,1.2973,1.3785;3.4654,-.7314,-1.036;-2.7422,1.1576,.7312;1.983,.0592,1.8248;2.2347,-.2018,.9064;.782,1.1516,-2.0526;1.4776,.5843,-1.6587;-.0489,.7081,-1.8104;.6555,3.2608,-.379;.7583,2.5501,-1.0646;1.5224,3.6795,-.299;.9165,-2.736,-1.0953;.6008,-2.7897,-2.0063;.1785,-2.3449,-.5953;-1.9296,-.5753,.0856;-.887,-1.4172,.5694;-3.125,-1.3197,-.0056;-1.5785,-.1552,-1.2397; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0984,1.7881,1.6339;.8425,1.0879,1.7199;.3413,2.4112,.8543;1.6393,-.7458,2.2344;2.5509,-.5765,-.7681;2.0631,-1.4165,-.9427;-2.0474,.5426,.9968;-.763,1.2973,1.3785;3.4654,-.7314,-1.036;-2.7422,1.1576,.7312;1.983,.0592,1.8248;2.2347,-.2018,.9064;.782,1.1516,-2.0526;1.4776,.5843,-1.6587;-.0489,.7081,-1.8104;.6555,3.2608,-.379;.7583,2.5501,-1.0646;1.5224,3.6795,-.299;.9165,-2.736,-1.0953;.6008,-2.7897,-2.0063;.1785,-2.3449,-.5953;-1.9296,-.5753,.0856;-.887,-1.4172,.5694;-3.125,-1.3197,-.0056;-1.5785,-.1552,-1.2397; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF52 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.6266625833 25 25 25 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) -0.0253065476 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025366 0.000000 1.027179 1.658774 0.000000 3.025791 2.064460 3.681841 0.000000 4.168390 3.446530 4.054701 3.142364 0.000000 4.557232 3.853715 4.565639 3.274646 0.986919 0.000000 2.561526 3.028485 3.036064 4.096703 5.050801 4.949274 0.000000 1.023772 1.654738 1.653791 3.267696 4.370419 4.554057 1.537807 0.000000 4.981264 4.217130 4.817580 3.745721 0.965452 1.563453 6.012095 5.274904 0.000000 3.046520 3.719226 3.330857 5.007993 5.768156 5.702547 0.965196 2.087024 6.724986 0.000000 2.564640 1.539485 3.028064 0.966326 2.729391 3.137348 4.142824 3.045115 3.317653 4.972926 0.000000 3.008827 2.064811 3.227330 1.553745 1.744728 2.218989 4.347257 3.384782 2.359619 5.162242 0.987430 0.000000 3.802997 3.773483 3.198570 4.765827 2.786594 3.077036 4.204111 3.765691 3.432122 4.491049 4.203566 3.563360 0.000000 3.767329 3.474439 3.308182 4.117191 1.814504 2.204199 4.413442 3.840987 2.463703 4.883358 3.558923 2.787595 0.980246 0.000000 3.612607 3.660773 3.186371 4.617754 3.081416 3.118862 3.449826 3.320503 3.875758 3.730384 4.214724 3.663786 0.972415 1.538956 0.000000 2.555657 3.026851 1.530267 4.883691 4.297485 4.916918 4.072765 2.992756 4.925880 4.147409 4.107259 4.016932 2.695486 3.078512 3.010147 0.000000 2.880628 3.146139 1.968562 4.745747 3.616184 4.177478 4.018829 3.138851 4.254084 4.173426 4.006642 3.692893 1.712497 2.175997 2.144885 0.992777 0.000000 3.056431 3.354803 2.081793 5.100519 4.403565 5.164886 4.925713 3.702993 4.875909 5.060463 4.222564 4.126160 3.164426 3.381024 3.685361 0.965966 1.563777 0.000000 5.346523 4.749016 5.534031 3.945949 2.727985 1.754770 4.889786 5.020735 3.243285 5.646436 4.180612 3.488094 4.005954 3.414141 3.647628 6.045071 5.288564 6.493085 0.000000 5.870294 5.383248 5.941415 4.820800 3.199163 2.270591 5.209180 5.479126 3.658431 5.852468 4.970347 4.225056 3.945757 3.503363 3.563099 6.265811 5.424557 6.753935 0.965649 0.000000 4.696562 4.193516 4.974807 3.563516 2.964052 2.129460 3.978268 4.248301 3.688023 4.749499 3.859140 3.328122 3.835810 3.376194 3.293818 5.630168 4.951551 6.179645 0.973439 1.538566 0.000000 3.477796 3.622341 3.829696 4.169284 4.561043 4.207920 1.446913 2.557093 5.512510 2.019900 4.328415 4.260810 3.860896 3.999498 2.962945 4.649120 4.279673 5.492466 3.763414 3.960174 2.835343 0.000000 3.518233 3.254300 4.030707 3.099212 3.783496 3.315087 2.317268 2.835217 4.689469 3.177672 3.463013 3.366914 4.032282 3.816005 3.298955 5.016281 4.595293 5.704053 2.786248 3.275984 1.831005 1.424724 0.000000 4.768255 4.951253 5.164680 5.295772 5.774829 5.272899 2.373617 3.787239 6.696275 2.612753 5.598462 5.550478 5.055825 5.247965 4.102629 5.950868 5.583586 6.831989 4.418860 4.477161 3.508751 1.411195 2.312705 0.000000 3.853059 4.020699 3.828438 4.772075 4.177555 3.865331 2.389236 3.103172 5.080794 2.638577 4.703369 4.375954 2.817880 3.172113 1.846866 4.171451 3.579122 5.020511 3.592560 3.504015 2.880502 1.433972 2.311710 2.295745 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0922,-1.8292,1.1871;-1.345,-.9138,1.5738;-1.6316,-1.9657,.3237;-1.0343,.8069,2.6715;-1.8956,2.0604,-.0783;-1.0336,2.5401,-.1069;1.3866,-1.7269,.5496;-.102,-1.7956,.9291;-2.5846,2.7337,-.1418;1.6434,-2.4934,.0223;-1.7561,.4618,2.1295;-1.8291,1.0826,1.3651;-1.3293,.1659,-2.0418;-1.6122,.855,-1.4047;-.3901,.0238,-1.8336;-2.3528,-2.108,-1.0185;-2.0587,-1.2737,-1.4691;-3.309,-2.0269,-.9078;.6417,3.0621,-.099;.9367,3.2248,-1.0039;1.0552,2.2177,.1531;1.8862,-.4884,-.0073;1.4576,.5705,.8441;3.2943,-.472,-.0985;1.3642,-.2387,-1.3194; 0.7094816 0.5674533 0.4600468 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= 326 RedAO= T EigKep= 1.30D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075785203577 -860.075785204 1 8.572797252680e+02 -3.650878879323e+03 1.127910867973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT75.200S Tue Apr 25 07:43:18 2023 -24.64724 -24.64349 -24.63758 -19.17267 -19.13653 -19.13459 -19.13414 -19.13294 -19.12557 -19.12092 -6.85529 -1.19744 -1.15600 -1.15027 -1.07751 -1.03193 -1.02585 -1.02106 -1.01346 -1.00945 -1.00325 -0.58048 -0.57338 -0.57184 -0.54869 -0.54246 -0.54108 -0.53927 -0.53406 -0.51899 -0.49905 -0.49501 -0.44101 -0.43777 -0.42861 -0.41906 -0.41610 -0.40676 -0.40508 -0.40019 -0.39116 -0.38576 -0.38173 -0.36845 -0.36335 -0.33849 -0.33728 -0.33224 -0.32953 -0.32586 -0.32105 -0.00535 0.01915 0.02590 0.03182 0.05989 0.06349 0.07569 0.08974 0.10574 0.11176 0.12234 0.12935 0.13755 0.14219 0.14310 0.15040 0.15344 0.16293 0.16692 0.17965 0.18352 0.18571 0.19534 0.20268 0.20610 0.20872 0.21895 0.22672 0.22802 0.23817 0.24335 0.25290 0.25370 0.26172 0.26401 0.27067 0.27514 0.28220 0.28633 0.28829 0.29503 0.30150 0.30597 0.30932 0.31812 0.32156 0.32328 0.33746 0.33966 0.35282 0.37216 0.37884 0.38903 0.39794 0.42112 0.43112 0.45893 0.46790 0.48034 0.49242 0.50006 0.50721 0.52260 0.52583 0.54259 0.54620 0.55368 0.56085 0.57815 0.58462 0.58843 0.60842 0.61902 0.62609 0.64732 0.65982 0.67505 0.69829 0.70434 0.77599 0.93453 0.95363 0.95789 0.96966 0.97225 0.98189 0.98554 0.99677 1.01570 1.01857 1.03152 1.04415 1.05889 1.07409 1.07938 1.09613 1.09860 1.10315 1.11147 1.12259 1.14202 1.14836 1.17528 1.19406 1.21740 1.25642 1.25832 1.26486 1.27600 1.29671 1.30958 1.32961 1.34004 1.35042 1.35271 1.35983 1.36895 1.37836 1.38489 1.40020 1.40326 1.41495 1.42274 1.43971 1.44736 1.44878 1.47993 1.48406 1.49709 1.52339 1.52427 1.55146 1.57136 1.57622 1.59402 1.60897 1.61691 1.63642 1.65731 1.66830 1.69583 1.70195 1.71759 1.75564 1.76448 1.79112 1.82034 1.86933 1.88297 1.98331 2.00331 2.01102 2.02031 2.03885 2.05207 2.06229 2.09322 2.16428 2.19838 2.24300 2.25596 2.26526 2.29834 2.33021 2.35220 2.36062 2.41040 2.42557 2.43750 2.49078 2.58253 2.60903 2.61999 2.62613 2.64886 2.69355 2.71897 2.73794 2.74659 2.77240 2.80143 2.81935 2.85014 2.87613 3.07177 3.09362 3.10361 3.11593 3.12453 3.13493 3.14113 3.14943 3.15418 3.16923 3.17017 3.20893 3.22122 3.27884 3.29380 3.29723 3.31110 3.31780 3.33043 3.35256 3.50669 3.53092 3.67279 3.69678 3.71137 3.72271 3.74113 3.78416 3.79669 3.80834 3.82347 3.83545 3.84505 3.85147 3.87562 3.88513 3.89379 3.90895 3.91533 3.92256 3.93644 3.95405 3.95915 3.96566 4.09417 4.21412 4.24005 4.36335 4.64792 4.66400 4.96393 4.98968 5.00443 5.03646 5.04660 5.05517 5.13444 5.28267 5.36508 5.38668 5.40232 5.45484 5.47549 5.54492 5.63019 5.64896 5.65360 5.66882 5.71487 5.75178 5.75964 6.30637 6.32163 6.36283 6.40415 6.42738 6.45841 6.52565 6.61975 6.65869 14.54732 49.85643 49.88152 49.91232 49.92476 49.93345 49.94338 49.96109 66.83495 66.85322 66.85693 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.729776 0.504035 0.520528 0.308957 -0.763942 0.430891 -0.813342 0.543082 0.346777 0.330285 -0.677750 0.405106 -0.645213 0.359801 0.285415 -0.749558 0.418085 0.335444 -0.659537 0.313516 0.320646 0.978298 -0.448269 -0.438173 -0.475308 -0.00000 -8.3476 1.9213 0.8251 8.6055 -73.3091 -57.7933 -76.4572 -5.0437 -1.6117 -3.2266 -4.1225 11.3932 -7.2707 -5.0437 -1.6117 -3.2266 -111.9903 14.1218 30.0975 -11.4648 7.9453 -17.0673 17.5878 18.0459 -21.3736 -3.1032 -1364.1665 -1060.1345 -641.2403 43.7971 58.6715 -134.1000 -73.8545 -18.5354 17.2874 -299.7467 -387.2872 -281.1654 -0.7876 -33.3912 3.3730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF52 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0757852 RMSD=1.084e-09 Dipole=3.2115006,1.0692534,0.0749727 Quadrupole=3.0296608,-0.3455967,-2.6840641,-5.6617468,-3.2347362,5.0660294 PG=C01 [X(B1F3H14O7)] 0 0.0983547376 1.7880704106 1.6339201745 0 0.8425102628 1.0879134631 1.7198738898 0 0.3412692055 2.4111945881 0.854301866 0 1.6392849433 -0.7457765552 2.2343906679 0 2.5508626526 -0.5764775447 -0.7680774485 0 2.0631097951 -1.4164879008 -0.9426873313 0 -2.0473688743 0.5425580847 0.9967507309 0 -0.7630319069 1.2972877488 1.3784715259 0 3.4653577711 -0.7313804639 -1.0360336465 0 -2.7422245996 1.1575910068 0.7312073821 0 1.9829701607 0.059150369 1.8248068929 0 2.2347337716 -0.2018003435 0.9063641916 0 0.7819745783 1.1515791376 -2.0525860676 0 1.4775909241 0.5842601861 -1.6586951696 0 -0.0488558818 0.7081439463 -1.810352641 0 0.6555456531 3.2608113825 -0.3790269469 0 0.7582878158 2.5501113834 -1.0645608332 0 1.5223616883 3.6795274128 -0.2990477652 0 0.9164578039 -2.7359973861 -1.0953328021 0 0.6007891136 -2.7897445026 -2.0063443011 0 0.178453501 -2.3449341383 -0.5953293488 0 -1.929570522 -0.5752775784 0.0856398018 0 -0.8870206339 -1.4172196524 0.5694403866 0 -3.1249588394 -1.3197128475 -0.0056492817 0 -1.5785475804 -0.1551857119 -1.2397212137 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0984,1.7881,1.6339;.8425,1.0879,1.7199;.3413,2.4112,.8543;1.6393,-.7458,2.2344;2.5509,-.5765,-.7681;2.0631,-1.4165,-.9427;-2.0474,.5426,.9968;-.763,1.2973,1.3785;3.4654,-.7314,-1.036;-2.7422,1.1576,.7312;1.983,.0592,1.8248;2.2347,-.2018,.9064;.782,1.1516,-2.0526;1.4776,.5843,-1.6587;-.0489,.7081,-1.8104;.6555,3.2608,-.379;.7583,2.5501,-1.0646;1.5224,3.6795,-.299;.9165,-2.736,-1.0953;.6008,-2.7897,-2.0063;.1785,-2.3449,-.5953;-1.9296,-.5753,.0856;-.887,-1.4172,.5694;-3.125,-1.3197,-.0056;-1.5785,-.1552,-1.2397; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 7H2O-BF3/ CONF52 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.6266625833 25 25 25 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) -0.0253065476 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025366 0.000000 1.027179 1.658774 0.000000 3.025791 2.064460 3.681841 0.000000 4.168390 3.446530 4.054701 3.142364 0.000000 4.557232 3.853715 4.565639 3.274646 0.986919 0.000000 2.561526 3.028485 3.036064 4.096703 5.050801 4.949274 0.000000 1.023772 1.654738 1.653791 3.267696 4.370419 4.554057 1.537807 0.000000 4.981264 4.217130 4.817580 3.745721 0.965452 1.563453 6.012095 5.274904 0.000000 3.046520 3.719226 3.330857 5.007993 5.768156 5.702547 0.965196 2.087024 6.724986 0.000000 2.564640 1.539485 3.028064 0.966326 2.729391 3.137348 4.142824 3.045115 3.317653 4.972926 0.000000 3.008827 2.064811 3.227330 1.553745 1.744728 2.218989 4.347257 3.384782 2.359619 5.162242 0.987430 0.000000 3.802997 3.773483 3.198570 4.765827 2.786594 3.077036 4.204111 3.765691 3.432122 4.491049 4.203566 3.563360 0.000000 3.767329 3.474439 3.308182 4.117191 1.814504 2.204199 4.413442 3.840987 2.463703 4.883358 3.558923 2.787595 0.980246 0.000000 3.612607 3.660773 3.186371 4.617754 3.081416 3.118862 3.449826 3.320503 3.875758 3.730384 4.214724 3.663786 0.972415 1.538956 0.000000 2.555657 3.026851 1.530267 4.883691 4.297485 4.916918 4.072765 2.992756 4.925880 4.147409 4.107259 4.016932 2.695486 3.078512 3.010147 0.000000 2.880628 3.146139 1.968562 4.745747 3.616184 4.177478 4.018829 3.138851 4.254084 4.173426 4.006642 3.692893 1.712497 2.175997 2.144885 0.992777 0.000000 3.056431 3.354803 2.081793 5.100519 4.403565 5.164886 4.925713 3.702993 4.875909 5.060463 4.222564 4.126160 3.164426 3.381024 3.685361 0.965966 1.563777 0.000000 5.346523 4.749016 5.534031 3.945949 2.727985 1.754770 4.889786 5.020735 3.243285 5.646436 4.180612 3.488094 4.005954 3.414141 3.647628 6.045071 5.288564 6.493085 0.000000 5.870294 5.383248 5.941415 4.820800 3.199163 2.270591 5.209180 5.479126 3.658431 5.852468 4.970347 4.225056 3.945757 3.503363 3.563099 6.265811 5.424557 6.753935 0.965649 0.000000 4.696562 4.193516 4.974807 3.563516 2.964052 2.129460 3.978268 4.248301 3.688023 4.749499 3.859140 3.328122 3.835810 3.376194 3.293818 5.630168 4.951551 6.179645 0.973439 1.538566 0.000000 3.477796 3.622341 3.829696 4.169284 4.561043 4.207920 1.446913 2.557093 5.512510 2.019900 4.328415 4.260810 3.860896 3.999498 2.962945 4.649120 4.279673 5.492466 3.763414 3.960174 2.835343 0.000000 3.518233 3.254300 4.030707 3.099212 3.783496 3.315087 2.317268 2.835217 4.689469 3.177672 3.463013 3.366914 4.032282 3.816005 3.298955 5.016281 4.595293 5.704053 2.786248 3.275984 1.831005 1.424724 0.000000 4.768255 4.951253 5.164680 5.295772 5.774829 5.272899 2.373617 3.787239 6.696275 2.612753 5.598462 5.550478 5.055825 5.247965 4.102629 5.950868 5.583586 6.831989 4.418860 4.477161 3.508751 1.411195 2.312705 0.000000 3.853059 4.020699 3.828438 4.772075 4.177555 3.865331 2.389236 3.103172 5.080794 2.638577 4.703369 4.375954 2.817880 3.172113 1.846866 4.171451 3.579122 5.020511 3.592560 3.504015 2.880502 1.433972 2.311710 2.295745 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0922,-1.8292,1.1871;-1.345,-.9138,1.5738;-1.6316,-1.9657,.3237;-1.0343,.8069,2.6715;-1.8956,2.0604,-.0783;-1.0336,2.5401,-.1069;1.3866,-1.7269,.5496;-.102,-1.7956,.9291;-2.5846,2.7337,-.1418;1.6434,-2.4934,.0223;-1.7561,.4618,2.1295;-1.8291,1.0826,1.3651;-1.3293,.1659,-2.0418;-1.6122,.855,-1.4047;-.3901,.0238,-1.8336;-2.3528,-2.108,-1.0185;-2.0587,-1.2737,-1.4691;-3.309,-2.0269,-.9078;.6417,3.0621,-.099;.9367,3.2248,-1.0039;1.0552,2.2177,.1531;1.8862,-.4884,-.0073;1.4576,.5705,.8441;3.2943,-.472,-.0985;1.3642,-.2387,-1.3194; 0.7094816 0.5674533 0.4600468 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= 326 RedAO= T EigKep= 1.30D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075785203577 -860.075785204 1 8.572797252680e+02 -3.650878879323e+03 1.127910867973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7811 159.34 0.0241 0.000 51 52 0.67776 51 55 -0.10720 -859.789835892 2 Singlet-A 7.8351 158.24 0.0280 0.000 50 52 0.66743 50 53 -0.19261 3 Singlet-A 7.9342 156.27 0.0737 0.000 48 52 0.18386 49 52 0.63092 49 53 0.19487 4 Singlet-A 8.0509 154.00 0.0290 0.000 48 52 0.63340 48 53 0.15568 49 52 -0.19000 5 Singlet-A 8.2115 150.99 0.0793 0.000 46 52 0.20148 47 52 0.63611 47 53 0.12348 47 54 -0.10866 6 Singlet-A 8.2886 149.58 0.0577 0.000 46 52 0.63102 46 54 -0.15195 47 52 -0.19583 7 Singlet-A 8.5514 144.99 0.0098 0.000 50 52 0.20300 50 53 0.63706 51 53 0.18155 8 Singlet-A 8.6445 143.43 0.0019 0.000 50 53 -0.18275 51 53 0.66810 9 Singlet-A 8.7590 141.55 0.0197 0.000 51 52 0.11921 51 54 0.63535 51 55 0.20853 51 56 -0.11721 10 Singlet-A 8.8149 140.65 0.0141 0.000 48 53 0.11714 48 54 0.12897 49 52 -0.22908 49 53 0.58756 49 54 0.19545 11 Singlet-A 8.8547 140.02 0.0049 0.000 50 54 0.65614 50 55 -0.15809 51 55 -0.14652 12 Singlet-A 8.8764 139.68 0.0516 0.000 45 52 0.66088 45 53 -0.14575 13 Singlet-A 8.9023 139.27 0.0115 0.000 48 52 -0.19424 48 53 0.54993 49 53 -0.20122 49 54 0.21758 49 57 -0.11102 14 Singlet-A 8.9271 138.88 0.0124 0.000 50 54 0.17209 51 54 -0.22692 51 55 0.61926 15 Singlet-A 8.9839 138.01 0.0098 0.000 44 52 0.15172 50 54 0.13477 50 55 0.64290 16 Singlet-A 8.9969 137.81 0.0082 0.000 44 52 0.13939 48 53 -0.28091 49 53 -0.15286 49 54 0.55581 17 Singlet-A 9.0201 137.45 0.0048 0.000 44 52 0.62247 47 53 0.14157 48 53 0.14294 50 55 -0.18336 18 Singlet-A 9.0437 137.09 0.0119 0.000 44 52 0.10694 46 54 -0.14567 46 55 -0.11131 46 56 0.10530 47 52 0.11003 47 53 -0.10099 48 54 0.56086 49 53 -0.12229 49 55 -0.12783 19 Singlet-A 9.0675 136.73 0.0054 0.000 44 52 -0.14070 46 53 0.14621 47 52 -0.14384 47 53 0.57833 47 55 0.14596 48 54 0.11722 49 55 -0.10270 20 Singlet-A 9.1311 135.78 0.0005 0.000 46 53 0.64235 47 53 -0.19787 PT3512.200S Tue Apr 25 07:50:39 2023 -24.64724 -24.64349 -24.63758 -19.17267 -19.13653 -19.13459 -19.13414 -19.13294 -19.12557 -19.12092 -6.85529 -1.19744 -1.15600 -1.15027 -1.07751 -1.03193 -1.02585 -1.02106 -1.01346 -1.00945 -1.00325 -0.58048 -0.57338 -0.57184 -0.54869 -0.54246 -0.54108 -0.53927 -0.53406 -0.51899 -0.49905 -0.49501 -0.44101 -0.43777 -0.42861 -0.41906 -0.41610 -0.40676 -0.40508 -0.40019 -0.39116 -0.38576 -0.38173 -0.36845 -0.36335 -0.33849 -0.33728 -0.33224 -0.32953 -0.32586 -0.32105 -0.00535 0.01915 0.02590 0.03182 0.05989 0.06349 0.07569 0.08974 0.10574 0.11176 0.12234 0.12935 0.13755 0.14219 0.14310 0.15040 0.15344 0.16293 0.16692 0.17965 0.18352 0.18571 0.19534 0.20268 0.20610 0.20872 0.21895 0.22672 0.22802 0.23817 0.24335 0.25290 0.25370 0.26172 0.26401 0.27067 0.27514 0.28220 0.28633 0.28829 0.29503 0.30150 0.30597 0.30932 0.31812 0.32156 0.32328 0.33746 0.33966 0.35282 0.37216 0.37884 0.38903 0.39794 0.42112 0.43112 0.45893 0.46790 0.48034 0.49242 0.50006 0.50721 0.52260 0.52583 0.54259 0.54620 0.55368 0.56085 0.57815 0.58462 0.58843 0.60842 0.61902 0.62609 0.64732 0.65982 0.67505 0.69829 0.70434 0.77599 0.93453 0.95363 0.95789 0.96966 0.97225 0.98189 0.98554 0.99677 1.01570 1.01857 1.03152 1.04415 1.05889 1.07409 1.07938 1.09613 1.09860 1.10315 1.11147 1.12259 1.14202 1.14836 1.17528 1.19406 1.21740 1.25642 1.25832 1.26486 1.27600 1.29671 1.30958 1.32961 1.34004 1.35042 1.35271 1.35983 1.36895 1.37836 1.38489 1.40020 1.40326 1.41495 1.42274 1.43971 1.44736 1.44878 1.47993 1.48406 1.49709 1.52339 1.52427 1.55146 1.57136 1.57622 1.59402 1.60897 1.61691 1.63642 1.65731 1.66830 1.69583 1.70195 1.71759 1.75564 1.76448 1.79112 1.82034 1.86933 1.88297 1.98331 2.00331 2.01102 2.02031 2.03885 2.05207 2.06229 2.09322 2.16428 2.19838 2.24300 2.25596 2.26526 2.29834 2.33021 2.35220 2.36062 2.41040 2.42557 2.43750 2.49078 2.58253 2.60903 2.61999 2.62613 2.64886 2.69355 2.71897 2.73794 2.74659 2.77240 2.80143 2.81935 2.85014 2.87613 3.07177 3.09362 3.10361 3.11593 3.12453 3.13493 3.14113 3.14943 3.15418 3.16923 3.17017 3.20893 3.22122 3.27884 3.29380 3.29723 3.31110 3.31780 3.33043 3.35256 3.50669 3.53092 3.67279 3.69678 3.71137 3.72271 3.74113 3.78416 3.79669 3.80834 3.82347 3.83545 3.84505 3.85147 3.87562 3.88513 3.89379 3.90895 3.91533 3.92256 3.93644 3.95405 3.95915 3.96566 4.09417 4.21412 4.24005 4.36335 4.64792 4.66400 4.96393 4.98968 5.00443 5.03646 5.04660 5.05517 5.13444 5.28267 5.36508 5.38668 5.40232 5.45484 5.47549 5.54492 5.63019 5.64896 5.65360 5.66882 5.71487 5.75178 5.75964 6.30637 6.32163 6.36283 6.40415 6.42738 6.45841 6.52565 6.61975 6.65869 14.54732 49.85643 49.88152 49.91232 49.92476 49.93345 49.94338 49.96109 66.83495 66.85322 66.85693 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.729776 0.504035 0.520528 0.308957 -0.763942 0.430891 -0.813342 0.543082 0.346777 0.330285 -0.677750 0.405106 -0.645213 0.359801 0.285415 -0.749558 0.418085 0.335444 -0.659537 0.313516 0.320646 0.978298 -0.448269 -0.438173 -0.475308 -0.00000 -8.3476 1.9213 0.8251 8.6055 -73.3091 -57.7933 -76.4572 -5.0437 -1.6117 -3.2266 -4.1225 11.3932 -7.2707 -5.0437 -1.6117 -3.2266 -111.9903 14.1218 30.0975 -11.4648 7.9453 -17.0673 17.5878 18.0459 -21.3736 -3.1032 -1364.1665 -1060.1345 -641.2403 43.7971 58.6715 -134.1000 -73.8545 -18.5354 17.2874 -299.7467 -387.2872 -281.1654 -0.7876 -33.3912 3.3730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF52 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0757852 RMSD=1.084e-09 PG=C01 [X(B1F3H14O7)] 0 0.0983547376 1.7880704106 1.6339201745 0 0.8425102628 1.0879134631 1.7198738898 0 0.3412692055 2.4111945881 0.854301866 0 1.6392849433 -0.7457765552 2.2343906679 0 2.5508626526 -0.5764775447 -0.7680774485 0 2.0631097951 -1.4164879008 -0.9426873313 0 -2.0473688743 0.5425580847 0.9967507309 0 -0.7630319069 1.2972877488 1.3784715259 0 3.4653577711 -0.7313804639 -1.0360336465 0 -2.7422245996 1.1575910068 0.7312073821 0 1.9829701607 0.059150369 1.8248068929 0 2.2347337716 -0.2018003435 0.9063641916 0 0.7819745783 1.1515791376 -2.0525860676 0 1.4775909241 0.5842601861 -1.6586951696 0 -0.0488558818 0.7081439463 -1.810352641 0 0.6555456531 3.2608113825 -0.3790269469 0 0.7582878158 2.5501113834 -1.0645608332 0 1.5223616883 3.6795274128 -0.2990477652 0 0.9164578039 -2.7359973861 -1.0953328021 0 0.6007891136 -2.7897445026 -2.0063443011 0 0.178453501 -2.3449341383 -0.5953293488 0 -1.929570522 -0.5752775784 0.0856398018 0 -0.8870206339 -1.4172196524 0.5694403866 0 -3.1249588394 -1.3197128475 -0.0056492817 0 -1.5785475804 -0.1551857119 -1.2397212137 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0984,1.7881,1.6339;.8425,1.0879,1.7199;.3413,2.4112,.8543;1.6393,-.7458,2.2344;2.5509,-.5765,-.7681;2.0631,-1.4165,-.9427;-2.0474,.5426,.9968;-.763,1.2973,1.3785;3.4654,-.7314,-1.036;-2.7422,1.1576,.7312;1.983,.0592,1.8248;2.2347,-.2018,.9064;.782,1.1516,-2.0526;1.4776,.5843,-1.6587;-.0489,.7081,-1.8104;.6555,3.2608,-.379;.7583,2.5501,-1.0646;1.5224,3.6795,-.299;.9165,-2.736,-1.0953;.6008,-2.7897,-2.0063;.1785,-2.3449,-.5953;-1.9296,-.5753,.0856;-.887,-1.4172,.5694;-3.125,-1.3197,-.0056;-1.5785,-.1552,-1.2397; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF52 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 805.6266625833 25 25 25 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) -0.0253065476 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025366 0.000000 1.027179 1.658774 0.000000 3.025791 2.064460 3.681841 0.000000 4.168390 3.446530 4.054701 3.142364 0.000000 4.557232 3.853715 4.565639 3.274646 0.986919 0.000000 2.561526 3.028485 3.036064 4.096703 5.050801 4.949274 0.000000 1.023772 1.654738 1.653791 3.267696 4.370419 4.554057 1.537807 0.000000 4.981264 4.217130 4.817580 3.745721 0.965452 1.563453 6.012095 5.274904 0.000000 3.046520 3.719226 3.330857 5.007993 5.768156 5.702547 0.965196 2.087024 6.724986 0.000000 2.564640 1.539485 3.028064 0.966326 2.729391 3.137348 4.142824 3.045115 3.317653 4.972926 0.000000 3.008827 2.064811 3.227330 1.553745 1.744728 2.218989 4.347257 3.384782 2.359619 5.162242 0.987430 0.000000 3.802997 3.773483 3.198570 4.765827 2.786594 3.077036 4.204111 3.765691 3.432122 4.491049 4.203566 3.563360 0.000000 3.767329 3.474439 3.308182 4.117191 1.814504 2.204199 4.413442 3.840987 2.463703 4.883358 3.558923 2.787595 0.980246 0.000000 3.612607 3.660773 3.186371 4.617754 3.081416 3.118862 3.449826 3.320503 3.875758 3.730384 4.214724 3.663786 0.972415 1.538956 0.000000 2.555657 3.026851 1.530267 4.883691 4.297485 4.916918 4.072765 2.992756 4.925880 4.147409 4.107259 4.016932 2.695486 3.078512 3.010147 0.000000 2.880628 3.146139 1.968562 4.745747 3.616184 4.177478 4.018829 3.138851 4.254084 4.173426 4.006642 3.692893 1.712497 2.175997 2.144885 0.992777 0.000000 3.056431 3.354803 2.081793 5.100519 4.403565 5.164886 4.925713 3.702993 4.875909 5.060463 4.222564 4.126160 3.164426 3.381024 3.685361 0.965966 1.563777 0.000000 5.346523 4.749016 5.534031 3.945949 2.727985 1.754770 4.889786 5.020735 3.243285 5.646436 4.180612 3.488094 4.005954 3.414141 3.647628 6.045071 5.288564 6.493085 0.000000 5.870294 5.383248 5.941415 4.820800 3.199163 2.270591 5.209180 5.479126 3.658431 5.852468 4.970347 4.225056 3.945757 3.503363 3.563099 6.265811 5.424557 6.753935 0.965649 0.000000 4.696562 4.193516 4.974807 3.563516 2.964052 2.129460 3.978268 4.248301 3.688023 4.749499 3.859140 3.328122 3.835810 3.376194 3.293818 5.630168 4.951551 6.179645 0.973439 1.538566 0.000000 3.477796 3.622341 3.829696 4.169284 4.561043 4.207920 1.446913 2.557093 5.512510 2.019900 4.328415 4.260810 3.860896 3.999498 2.962945 4.649120 4.279673 5.492466 3.763414 3.960174 2.835343 0.000000 3.518233 3.254300 4.030707 3.099212 3.783496 3.315087 2.317268 2.835217 4.689469 3.177672 3.463013 3.366914 4.032282 3.816005 3.298955 5.016281 4.595293 5.704053 2.786248 3.275984 1.831005 1.424724 0.000000 4.768255 4.951253 5.164680 5.295772 5.774829 5.272899 2.373617 3.787239 6.696275 2.612753 5.598462 5.550478 5.055825 5.247965 4.102629 5.950868 5.583586 6.831989 4.418860 4.477161 3.508751 1.411195 2.312705 0.000000 3.853059 4.020699 3.828438 4.772075 4.177555 3.865331 2.389236 3.103172 5.080794 2.638577 4.703369 4.375954 2.817880 3.172113 1.846866 4.171451 3.579122 5.020511 3.592560 3.504015 2.880502 1.433972 2.311710 2.295745 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0922,-1.8292,1.1871;-1.345,-.9138,1.5738;-1.6316,-1.9657,.3237;-1.0343,.8069,2.6715;-1.8956,2.0604,-.0783;-1.0336,2.5401,-.1069;1.3866,-1.7269,.5496;-.102,-1.7956,.9291;-2.5846,2.7337,-.1418;1.6434,-2.4934,.0223;-1.7561,.4618,2.1295;-1.8291,1.0826,1.3651;-1.3293,.1659,-2.0418;-1.6122,.855,-1.4047;-.3901,.0238,-1.8336;-2.3528,-2.108,-1.0185;-2.0587,-1.2737,-1.4691;-3.309,-2.0269,-.9078;.6417,3.0621,-.099;.9367,3.2248,-1.0039;1.0552,2.2177,.1531;1.8862,-.4884,-.0073;1.4576,.5705,.8441;3.2943,-.472,-.0985;1.3642,-.2387,-1.3194; 0.7094816 0.5674533 0.4600468 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= 555 RedAO= T EigKep= 4.49D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 610 610 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081252932967 -860.116061311834 -0.034808378867 -860.116218943544 -0.000157631710 -860.116372289569 -0.000153346024 -860.116380265417 -0.000007975848 -860.116381113751 -0.000000848334 -860.116381131436 -0.000000017685 -860.116381139455 -0.000000008019 -860.116381139485 -0.000000000030 -860.116381139 9 8.571630685280e+02 -3.651153281199e+03 1.128261330654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1487.100S Tue Apr 25 07:53:46 2023 -24.64531 -24.64156 -24.63571 -19.17205 -19.13630 -19.13431 -19.13375 -19.13260 -19.12371 -19.12069 -6.84507 -1.19370 -1.15307 -1.14724 -1.07638 -1.03091 -1.02473 -1.01984 -1.01196 -1.00721 -1.00211 -0.57746 -0.57194 -0.57050 -0.54738 -0.54115 -0.53981 -0.53750 -0.53251 -0.51666 -0.49615 -0.49211 -0.44014 -0.43745 -0.42785 -0.41828 -0.41489 -0.40665 -0.40471 -0.40011 -0.39043 -0.38497 -0.38149 -0.36766 -0.36231 -0.33860 -0.33749 -0.33234 -0.32961 -0.32530 -0.32117 -0.00602 0.01836 0.02525 0.03109 0.05837 0.06166 0.07336 0.08800 0.10356 0.10950 0.12050 0.12683 0.13409 0.13834 0.14169 0.14732 0.15010 0.15997 0.16383 0.17613 0.18060 0.18143 0.19038 0.19992 0.20020 0.20435 0.21458 0.22068 0.22265 0.23394 0.23574 0.24217 0.24866 0.24944 0.25340 0.25987 0.26658 0.27188 0.27776 0.28196 0.28404 0.29323 0.29875 0.30417 0.30980 0.31319 0.31524 0.32304 0.33056 0.34320 0.35922 0.36631 0.37877 0.39434 0.40368 0.41269 0.42256 0.43960 0.44371 0.45363 0.47020 0.48144 0.48412 0.49086 0.50695 0.50816 0.51994 0.52257 0.53187 0.53913 0.54708 0.55007 0.55948 0.56415 0.57538 0.58011 0.59585 0.60123 0.61096 0.62761 0.63526 0.63774 0.64772 0.65927 0.66435 0.67966 0.69237 0.69474 0.70738 0.71710 0.72800 0.73127 0.73858 0.76033 0.78849 0.79135 0.81258 0.83341 0.84201 0.84826 0.85283 0.87027 0.88319 0.89150 0.89876 0.90352 0.92200 0.92603 0.93192 0.93753 0.94805 0.95918 0.96659 0.98078 0.98419 0.99530 1.00230 1.01158 1.02323 1.02482 1.02581 1.03301 1.04228 1.05200 1.06200 1.06840 1.07664 1.08213 1.08869 1.09721 1.11004 1.11985 1.12567 1.13220 1.13935 1.15584 1.16161 1.16864 1.19025 1.19826 1.20757 1.21177 1.21576 1.22693 1.23124 1.25254 1.25637 1.27189 1.28192 1.28692 1.29374 1.31835 1.32488 1.33356 1.33674 1.34674 1.35348 1.36263 1.36965 1.37855 1.39531 1.40459 1.41312 1.41658 1.42512 1.43783 1.44492 1.46234 1.46391 1.47750 1.48517 1.51424 1.51528 1.53001 1.53497 1.54525 1.55349 1.57240 1.57363 1.59094 1.59918 1.60587 1.62241 1.63004 1.63909 1.65118 1.66635 1.67944 1.68429 1.70791 1.72220 1.73849 1.76807 1.78232 1.79659 1.79940 1.80193 1.82961 1.83840 1.86431 1.89869 1.91708 1.95189 1.95768 1.97760 2.00752 2.03505 2.05616 2.06801 2.12391 2.19219 2.22195 2.22836 2.25540 2.26505 2.27710 2.30662 2.31156 2.33768 2.35802 2.37285 2.38084 2.50644 2.57740 2.60411 2.67362 2.69075 2.71195 2.73469 2.73729 2.75255 2.77377 2.78664 2.79699 2.81464 2.84884 2.87806 2.89336 2.91957 2.94163 2.98628 2.99741 3.01202 3.05129 3.12255 3.13347 3.16184 3.17508 3.19249 3.20071 3.21537 3.24062 3.25134 3.28387 3.28835 3.29800 3.31976 3.34410 3.34777 3.36397 3.38456 3.39081 3.40210 3.42069 3.43603 3.45347 3.48260 3.48962 3.49305 3.50397 3.50919 3.51749 3.52697 3.56357 3.56970 3.58469 3.60989 3.62153 3.66100 3.74344 3.75688 3.82183 3.84973 3.86172 3.89101 3.94411 3.97668 4.01892 4.02505 4.03445 4.05905 4.07665 4.09613 4.09939 4.10452 4.11527 4.15684 4.16285 4.19316 4.20357 4.23656 4.26189 4.31606 4.32424 4.34132 4.36583 4.38697 4.40434 4.42557 4.62599 4.62917 4.64027 4.65139 4.65729 4.66403 4.66932 4.67914 4.67923 4.69615 4.72280 4.73747 4.74663 4.75578 4.78699 4.80587 4.84123 4.84350 4.85099 4.88406 4.88663 4.89803 4.90906 4.91899 4.92981 4.94802 4.97344 5.00304 5.03463 5.04712 5.04979 5.05974 5.06461 5.09424 5.10893 5.12077 5.13651 5.16105 5.16487 5.18338 5.19155 5.20917 5.24255 5.25770 5.27309 5.28617 5.29469 5.29977 5.30475 5.31637 5.32793 5.34643 5.36004 5.37304 5.38487 5.41034 5.42716 5.43669 5.43796 5.45238 5.46711 5.48476 5.48788 5.52974 5.54444 5.54899 5.55574 5.57986 5.58633 5.59035 5.59360 5.61398 5.62470 5.62741 5.64287 5.67491 5.70042 5.72149 5.73230 5.75777 5.76965 5.79912 5.84093 5.85084 5.86562 5.90409 5.94727 5.94893 5.95215 6.11726 6.38535 6.47306 6.48381 6.49668 6.53376 6.58280 6.65167 6.65646 6.65896 6.65970 6.69362 6.70614 6.72943 6.73802 6.75323 6.76816 6.80118 6.86183 6.88411 6.93092 6.93579 6.94160 6.95723 6.98198 6.99764 7.00056 7.01866 7.03174 7.04952 7.07881 7.08956 7.10416 7.13703 7.14524 7.17102 7.22928 7.33105 7.36681 7.37712 7.43364 7.45884 7.65347 8.04478 8.06968 14.37098 14.38207 14.38256 14.39204 14.39328 14.40521 14.40720 14.41838 14.42152 14.42441 14.43277 14.43928 14.45203 14.45488 14.46118 14.46301 14.47239 14.48518 14.49554 14.51032 14.54591 14.66487 14.66931 14.67088 14.67798 14.68501 14.70350 14.86526 14.87229 14.98630 15.03707 15.04908 15.05186 15.07622 15.08646 16.00266 19.34440 19.34678 19.35606 19.36434 19.38301 19.39223 19.40490 19.43057 19.44805 19.47288 19.54031 19.56433 19.57088 19.63444 19.66636 49.99785 50.02517 50.02828 50.04924 50.06005 50.08141 50.16686 66.98966 67.06067 67.08246 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.932157 0.631613 0.619951 0.283521 -0.777061 0.485992 -1.042448 0.703137 0.304547 0.294072 -0.768836 0.483223 -0.803595 0.422441 0.367860 -0.846064 0.521813 0.301149 -0.720669 0.291693 0.391790 1.315984 -0.415225 -0.570262 -0.542467 -0.00000 -8.4534 1.7779 0.9025 8.6853 -72.7473 -57.0088 -75.4215 -4.7775 -1.6320 -3.0931 -4.3548 11.3837 -7.0289 -4.7775 -1.6320 -3.0931 -112.0429 13.8194 29.5475 -12.1436 7.5223 -16.3483 16.3086 17.1714 -20.7311 -2.8860 -1359.0585 -1044.9533 -633.1513 42.3983 56.1139 -128.4948 -70.7160 -18.6935 16.5025 -298.8701 -382.6485 -279.3310 -0.9574 -32.0735 4.1903 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF52water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1163811 RMSD=7.007e-09 Dipole=3.2228935,1.1289788,0.1213075 Quadrupole=2.7602243,-0.17996,-2.5802643,-5.6929303,-3.0986073,4.9922929 PG=C01 [X(B1F3H14O7)] 0 0.0983547376 1.7880704106 1.6339201745 0 0.8425102628 1.0879134631 1.7198738898 0 0.3412692055 2.4111945881 0.854301866 0 1.6392849433 -0.7457765552 2.2343906679 0 2.5508626526 -0.5764775447 -0.7680774485 0 2.0631097951 -1.4164879008 -0.9426873313 0 -2.0473688743 0.5425580847 0.9967507309 0 -0.7630319069 1.2972877488 1.3784715259 0 3.4653577711 -0.7313804639 -1.0360336465 0 -2.7422245996 1.1575910068 0.7312073821 0 1.9829701607 0.059150369 1.8248068929 0 2.2347337716 -0.2018003435 0.9063641916 0 0.7819745783 1.1515791376 -2.0525860676 0 1.4775909241 0.5842601861 -1.6586951696 0 -0.0488558818 0.7081439463 -1.810352641 0 0.6555456531 3.2608113825 -0.3790269469 0 0.7582878158 2.5501113834 -1.0645608332 0 1.5223616883 3.6795274128 -0.2990477652 0 0.9164578039 -2.7359973861 -1.0953328021 0 0.6007891136 -2.7897445026 -2.0063443011 0 0.178453501 -2.3449341383 -0.5953293488 0 -1.929570522 -0.5752775784 0.0856398018 0 -0.8870206339 -1.4172196524 0.5694403866 0 -3.1249588394 -1.3197128475 -0.0056492817 0 -1.5785475804 -0.1551857119 -1.2397212137