Gaussian 16 GINC-CIBELES2-158 LAMSABHI Optimization 5H2O-BF3/ CONF15 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8802,.9507,.6804;2.0203,1.4766,.4022;2.7332,.9444,.7736;-.9394,.4919,-2.4888;-1.3125,.7241,-3.3463;1.9895,1.2325,-.5611;-1.1404,-.4437,-2.3745;-.1354,.5343,1.253;.7714,.9328,.931;-1.9083,1.607,-.2063;-1.6553,1.2679,-1.0931;-2.7576,1.1943,-.0144;1.8249,.7508,-2.1553;2.1317,-.1617,-2.1511;.8653,.6809,-2.3214;-.1569,-.9727,1.3676;.9108,-1.5034,.6524;-.0334,-1.2973,2.7132;-1.366,-1.4316,.8619; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070954/Gau-779.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070954/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF15 #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 5H2O-BF3/ CONF15 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 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 (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 1 1 2 2 2 4 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 15 13 9 16 11 12 14 15 17 18 19 1.0276 1.508 0.9641 0.9942 1.4612 0.9636 0.9638 1.75 1.8223 1.6735 1.0415 1.5115 0.9825 0.9636 0.9627 0.9764 1.3904 1.3897 1.3886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 5 7 7 11 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 15 11 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.1087 106.6839 103.4625 104.9975 116.394 116.1114 104.51 107.2407 106.6119 107.6877 115.841 114.6645 101.8275 107.2992 104.9979 103.731 106.2274 104.2497 109.3046 107.7635 108.321 109.9183 110.7992 110.6589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 2 2 4 4 8 2 2 4 4 1 6 9 11 15 1 6 9 11 15 10 13 8 10 13 10 13 8 10 13 13 1 4 2 8 13 1 4 2 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.6848 176.8144 169.9792 175.4408 181.9476 181.8387 179.5816 186.6018 178.2536 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 3 3 6 6 3 3 9 9 5 5 7 7 15 15 5 5 7 7 11 11 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 1 12 6 14 6 14 6 14 11 12 11 12 17 18 19 17 18 19 -166.4374 -37.1763 -56.1611 73.0999 28.3505 137.2586 -82.5419 26.3662 -175.692 74.6534 67.8623 -41.7923 -43.7285 -153.383 145.2188 -106.832 -97.3991 10.5501 13.2645 121.2137 63.3922 173.5872 -65.6428 44.5522 109.2867 -131.2895 -11.5322 -17.1451 102.2787 -137.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 558.4247501946 19 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= 258 RedAO= T EigKep= 1.93D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 57 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00137 0.00209 0.00289 0.00329 0.00587 0.00806 0.00913 0.01259 0.01300 0.01722 0.02035 0.02459 0.02889 0.03254 0.03913 0.04685 0.05027 0.05362 0.05966 0.06260 0.06826 0.07006 0.07849 0.07950 0.08435 0.08809 0.10102 0.10259 0.11046 0.11889 0.12308 0.13063 0.21064 0.21758 0.24627 0.29494 0.37108 0.40787 0.41164 0.45939 0.46758 0.47943 0.49862 0.51538 0.51796 0.54529 0.54662 0.54826 0.55054 0.55795 -2.25808973e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.92628 2.95724 1.82573 1.87251 2.85195 1.82464 1.83812 3.41952 3.40065 3.25787 1.95214 2.83770 1.85545 1.82603 1.82409 1.85406 2.68354 2.63618 2.63661 1.84684 1.90705 1.84582 1.85284 2.16075 2.10945 1.70333 1.83739 1.73904 1.88191 1.98401 1.99793 1.72538 1.91876 1.84344 1.93776 1.80445 1.83768 1.91815 1.88252 1.88169 1.91116 1.91574 1.95399 3.05374 3.02355 3.11739 2.79889 2.97414 3.10493 3.10228 3.17967 3.28950 3.17865 -2.67669 -0.45722 -0.69400 1.52547 -0.21198 1.75108 -2.23024 -0.26718 2.53553 0.62057 0.55125 -1.36371 -1.29228 3.07595 -2.75823 -0.73778 -0.64963 1.37083 1.08842 3.10887 1.21113 3.12745 -0.98636 0.92996 1.13903 -3.06164 -0.94851 -1.03440 1.04811 -3.12194 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00007 0.00062 -0.00002 0.00001 0.00080 -0.00002 0.00000 -0.00049 0.00052 -0.00038 -0.00013 0.00023 0.00010 0.00006 0.00001 -0.00003 0.00002 -0.00009 -0.00002 0.00010 0.00003 0.00093 -0.00002 -0.00192 0.00075 0.00065 -0.00286 0.00288 0.00006 -0.00053 0.00014 -0.00084 -0.00199 -0.00037 0.00135 -0.00016 0.00008 -0.00013 0.00006 -0.00018 0.00012 -0.00002 0.00014 0.00074 -0.00053 0.00013 0.00062 -0.00050 -0.00049 -0.00091 -0.00014 -0.00017 0.00039 -0.00272 -0.00323 -0.00208 -0.00259 0.00209 0.00273 0.00137 0.00201 -0.00105 0.00142 -0.00069 0.00178 0.00191 0.00438 -0.00072 0.00072 -0.00273 -0.00129 -0.00182 -0.00038 -0.00141 -0.00284 -0.00141 -0.00284 0.00185 0.00195 0.00205 0.00209 0.00220 0.00230 0.00006 -0.00065 0.00002 -0.00001 -0.00080 0.00001 -0.00002 0.00059 -0.00080 0.00051 0.00015 -0.00024 -0.00010 -0.00005 -0.00000 0.00005 0.00001 0.00008 0.00002 -0.00010 -0.00016 -0.00091 0.00006 0.00234 -0.00117 -0.00077 0.00310 -0.00295 -0.00008 0.00047 -0.00014 0.00086 0.00235 0.00031 -0.00222 -0.00004 -0.00007 0.00010 -0.00006 0.00018 -0.00009 -0.00001 -0.00012 -0.00073 0.00064 -0.00010 -0.00052 0.00066 0.00056 0.00114 0.00013 0.00031 -0.00028 0.00317 0.00360 0.00248 0.00291 -0.00207 -0.00319 -0.00115 -0.00227 0.00131 -0.00156 0.00087 -0.00200 -0.00196 -0.00482 0.00088 -0.00158 0.00289 0.00043 0.00187 -0.00059 0.00113 0.00261 0.00117 0.00265 -0.00194 -0.00202 -0.00210 -0.00211 -0.00219 -0.00226 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00010 -0.00028 0.00013 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00000 -0.00013 0.00002 0.00003 0.00042 -0.00043 -0.00012 0.00023 -0.00008 -0.00002 -0.00006 -0.00000 0.00002 0.00036 -0.00006 -0.00086 -0.00020 0.00001 -0.00004 0.00001 0.00000 0.00003 -0.00003 0.00002 0.00001 0.00011 0.00003 0.00010 0.00016 0.00007 0.00022 -0.00002 0.00014 0.00011 0.00045 0.00037 0.00040 0.00032 0.00003 -0.00046 0.00021 -0.00027 0.00026 -0.00014 0.00017 -0.00022 -0.00004 -0.00044 0.00016 -0.00087 0.00015 -0.00087 0.00006 -0.00097 -0.00027 -0.00023 -0.00023 -0.00019 -0.00009 -0.00007 -0.00004 -0.00002 0.00000 0.00003 1.92627 2.95721 1.82573 1.87251 2.85194 1.82463 1.83810 3.41962 3.40037 3.25801 1.95216 2.83769 1.85545 1.82604 1.82410 1.85409 2.68357 2.63618 2.63661 1.84683 1.90692 1.84585 1.85287 2.16117 2.10903 1.70320 1.83763 1.73897 1.88189 1.98395 1.99793 1.72539 1.91913 1.84338 1.93690 1.80424 1.83769 1.91811 1.88253 1.88169 1.91120 1.91572 1.95401 3.05374 3.02366 3.11742 2.79899 2.97430 3.10500 3.10250 3.17965 3.28964 3.17876 -2.67624 -0.45685 -0.69360 1.52579 -0.21196 1.75062 -2.23003 -0.26745 2.53578 0.62043 0.55142 -1.36393 -1.29232 3.07551 -2.75808 -0.73864 -0.64947 1.36996 1.08847 3.10791 1.21086 3.12722 -0.98660 0.92977 1.13894 -3.06171 -0.94856 -1.03441 1.04812 -3.12191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.000946 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.876040e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 4 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 15 13 9 16 11 12 14 15 17 18 19 1.0193 1.5649 0.9661 0.9909 1.5092 0.9656 0.9727 1.8095 1.7995 1.724 1.033 1.5016 0.9819 0.9663 0.9653 0.9811 1.4201 1.395 1.3952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 5 7 7 11 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 15 11 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.816 109.266 105.758 106.1599 123.8018 120.8627 97.5934 105.2749 99.6398 107.8254 113.6754 114.4732 98.8567 109.937 105.6216 111.0254 103.3872 105.2912 109.9017 107.8607 107.8126 109.5016 109.7641 111.9556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 8 2 2 4 4 8 2 2 4 1 6 9 11 15 1 6 9 11 10 13 8 10 13 10 13 8 10 13 1 4 2 8 13 1 4 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.2369 178.6132 160.3648 170.4059 177.8993 177.7473 182.1815 188.4745 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 3 3 6 6 3 3 9 9 5 5 7 7 15 15 5 5 7 7 11 11 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 1 12 6 14 6 14 6 14 11 12 11 12 17 18 19 17 18 -153.363 -26.1967 -39.7633 87.403 -12.1457 100.3294 -127.7836 -15.3085 145.2749 35.5559 31.5842 -78.1347 -74.042 176.239 -158.0351 -42.2715 -37.2208 78.5428 62.3616 178.1253 69.3926 179.1896 -56.5144 53.2826 65.2617 -175.4192 -54.3458 -59.2665 60.0525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0179218209 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8802,.9507,.6804;2.0203,1.4766,.4022;2.7332,.9444,.7736;-.9394,.4919,-2.4888;-1.3125,.7241,-3.3463;1.9895,1.2325,-.5611;-1.1405,-.4437,-2.3745;-.1354,.5343,1.253;.7714,.9328,.931;-1.9083,1.607,-.2063;-1.6553,1.2679,-1.0931;-2.7576,1.1943,-.0144;1.8249,.7508,-2.1553;2.1317,-.1617,-2.1511;.8653,.6809,-2.3214;-.1569,-.9727,1.3676;.9108,-1.5034,.6524;-.0334,-1.2973,2.7132;-1.366,-1.4316,.8619; 0.000000 2.960920 0.000000 3.614649 0.964134 0.000000 3.202786 4.252916 4.933205 0.000000 4.056205 5.071952 5.778419 0.963562 0.000000 3.139461 0.994165 1.554861 3.583771 4.349621 0.000000 3.368158 4.624701 5.181003 0.963774 1.529033 3.986864 0.000000 1.027598 2.501736 2.937124 3.827405 4.751319 2.879835 3.889109 0.000000 1.670628 1.461200 1.968137 3.849169 4.762490 1.949323 4.059066 1.041492 0.000000 1.507983 3.977551 4.789874 2.718769 3.315716 3.931780 3.081546 2.534444 2.988107 0.000000 1.961295 3.973589 4.780009 1.750036 2.343142 3.683627 2.199241 2.890025 3.177745 0.982503 0.000000 2.016603 4.804312 5.552697 3.149793 3.662049 4.778625 3.296626 2.986286 3.662792 0.963588 1.543958 0.000000 3.924095 2.665609 3.072634 2.796351 3.355905 1.673505 3.204382 3.937695 3.266148 4.297401 3.675210 5.077242 0.000000 4.280955 3.035735 3.184230 3.158013 3.751725 2.119498 3.291875 4.148711 3.542238 4.819937 4.183840 5.505350 0.962713 0.000000 3.482926 3.063547 3.624670 1.822280 2.407229 2.160357 2.300138 3.714741 3.263513 3.608864 2.864743 4.325592 0.976372 1.530640 0.000000 2.166690 3.416333 3.518622 4.198685 5.141540 3.631800 3.905164 1.511485 2.164055 3.492731 3.649669 3.656370 4.394141 4.275149 4.169948 0.000000 3.038203 3.189664 3.054076 4.155855 5.088613 3.181404 3.806857 2.367968 2.455971 4.284713 4.160660 4.602021 3.714798 3.339210 3.690108 1.390389 0.000000 3.146844 4.153721 4.054798 5.575185 6.514589 4.605802 5.276226 2.344684 2.966042 4.524794 4.868097 4.590102 5.599112 5.444174 5.483513 1.389700 2.276178 0.000000 2.438074 4.487316 4.738821 3.886991 4.728525 4.514629 3.391272 2.352082 3.188036 3.266264 3.345569 3.098361 4.903825 4.787951 4.424353 1.388597 2.287474 2.284973 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1699,.8063,1.1373;.6696,-2.0314,1.2373;.1799,-2.7824,.8826;2.3763,1.3284,-.7341;3.1903,1.8176,-.8973;1.3926,-1.8585,.5772;1.8115,1.5248,-1.4899;-.7768,-.007,.9757;-.1988,-.8638,1.1042;.7907,1.9415,1.3876;1.4362,1.824,.6563;.3265,2.7603,1.1814;2.539,-1.4587,-.5745;2.1424,-1.7493,-1.4022;2.536,-.4842,-.6357;-1.5895,.0203,-.2984;-1.0862,-.9252,-1.185;-2.9035,-.2909,.03;-1.5091,1.2963,-.8402; 1.2416611 0.7935995 0.6548352 -24.64465 -24.64322 -24.64073 -19.15252 -19.15109 -19.13851 -19.13597 -19.13077 -6.85912 -1.20523 -1.16024 -1.15719 -1.05775 -1.04260 -1.03183 -1.01969 -1.01188 -0.58584 -0.57332 -0.55392 -0.54653 -0.54324 -0.53758 -0.52991 -0.50710 -0.49819 -0.44092 -0.43493 -0.42349 -0.41925 -0.41090 -0.40927 -0.39829 -0.38790 -0.38509 -0.36961 -0.36109 -0.34411 -0.33714 -0.33491 -0.32756 -0.00639 0.02152 0.02486 0.03431 0.06665 0.07674 0.09009 0.09467 0.11436 0.12985 0.14134 0.14692 0.14762 0.15338 0.15639 0.16995 0.17539 0.19558 0.19799 0.20378 0.21140 0.21740 0.22675 0.23730 0.24113 0.24450 0.24715 0.25708 0.26811 0.26902 0.27776 0.28784 0.29854 0.30452 0.30661 0.30798 0.32550 0.32747 0.33323 0.34214 0.36664 0.37122 0.38077 0.39667 0.41155 0.43639 0.44239 0.46241 0.49279 0.49778 0.50505 0.51691 0.53315 0.54405 0.54827 0.55493 0.57033 0.57733 0.59905 0.63701 0.64526 0.66531 0.69655 0.75431 0.92297 0.93315 0.94667 0.96079 0.97521 0.99190 1.00493 1.00933 1.02237 1.03142 1.04478 1.07365 1.09304 1.10221 1.11981 1.14627 1.15308 1.22723 1.25251 1.26285 1.28176 1.29090 1.29663 1.30558 1.32971 1.33844 1.34095 1.35949 1.37011 1.37999 1.38942 1.39590 1.42158 1.42648 1.43974 1.44405 1.46549 1.48303 1.50130 1.55115 1.56202 1.56707 1.58458 1.61366 1.62261 1.64110 1.66151 1.67272 1.70635 1.72128 1.78815 1.82080 1.87097 1.97823 1.98845 1.99785 2.00847 2.01368 2.03229 2.05687 2.09181 2.10508 2.26303 2.27560 2.30231 2.31280 2.34490 2.36768 2.40921 2.44584 2.56757 2.62024 2.63266 2.63891 2.67919 2.69901 2.77394 2.80687 2.84877 2.87154 3.08605 3.09420 3.10521 3.11855 3.13438 3.15563 3.15652 3.17773 3.23190 3.28105 3.29401 3.31521 3.32618 3.32955 3.46462 3.57414 3.65727 3.68768 3.71063 3.77501 3.80030 3.80275 3.80528 3.81633 3.83251 3.84478 3.87120 3.88583 3.90766 3.91407 3.92060 3.94874 3.97354 3.98967 4.11061 4.26289 4.27062 4.38076 4.64409 4.64920 4.98677 4.99881 5.01299 5.03487 5.10455 5.35895 5.39067 5.39718 5.42907 5.57608 5.60613 5.64917 5.66382 5.68199 5.81574 6.29722 6.31424 6.31925 6.38427 6.39415 6.41018 6.43277 6.57920 6.58445 14.57466 49.86703 49.89530 49.91149 49.93275 49.96161 66.82175 66.83629 66.83962 1-A. 9.2445 3.4683 -3.0651 10.3385 -64.1687 -38.3378 -57.5370 11.9363 -13.4841 -0.8581 -10.8208 15.0100 -4.1892 11.9363 -13.4841 -0.8581 61.8431 13.3992 -29.1246 13.9453 42.6097 -20.8378 10.5043 5.4033 -7.7995 -8.3344 -1134.9123 -449.4848 -349.9354 140.2355 -44.8066 58.1870 11.5583 -42.7525 -3.0628 -263.6630 -217.1112 -160.2770 -26.1300 -53.8774 5.3484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8836,1.031,.6448;2.1,1.2044,.492;2.7338,.5034,.6929;-.6861,.072,-2.2422;-1.0658,-.3417,-3.0276;2.05,1.2479,-.4967;-.5802,-.6385,-1.5863;-.2312,.5248,1.2426;.7268,.7814,.9535;-1.8017,1.765,-.3883;-1.5798,1.2398,-1.1876;-2.7296,1.5723,-.1997;1.758,1.3776,-2.1908;2.4129,.8784,-2.6944;.9134,.8936,-2.3135;-.4887,-.9535,1.3001;-.2649,-1.5332,.0233;.3977,-1.5065,2.2245;-1.8191,-1.1406,1.6766; 0.000000 2.992524 0.000000 3.655971 0.966136 0.000000 3.048525 4.064459 4.527311 0.000000 3.924843 4.979981 5.384615 0.965558 0.000000 3.155348 0.990888 1.561128 3.451886 4.317511 0.000000 2.803055 3.859893 4.181111 0.972691 1.549587 3.415229 0.000000 1.019341 2.541599 3.015602 3.543356 4.436429 2.958370 3.078575 0.000000 1.658581 1.509185 2.042855 3.565372 4.508249 2.017856 3.189835 1.033028 0.000000 1.564902 4.038800 4.830202 2.747300 3.456255 3.887725 2.950212 2.581449 3.026689 0.000000 1.971321 4.045089 4.762922 1.809532 2.480066 3.694945 2.164649 2.869744 3.180358 0.981863 0.000000 2.100927 4.892690 5.638060 3.255583 3.798545 4.799781 3.380856 3.069049 3.728515 0.966294 1.552015 0.000000 3.890907 2.710046 3.167420 2.771379 3.410302 1.723992 3.145964 4.058620 3.362412 4.008788 3.487983 4.913346 0.000000 4.694757 3.218212 3.423070 3.233960 3.701555 2.257875 3.533765 4.755629 4.019903 4.885389 4.282825 5.757665 0.965268 0.000000 3.464062 3.061855 3.536170 1.799547 2.439950 2.172098 2.259820 3.753870 3.274238 3.440553 2.757418 4.266190 0.981129 1.547217 0.000000 2.126808 3.465672 3.588305 3.693050 4.408721 3.810511 2.905046 1.501648 2.146475 3.458963 3.491336 3.694647 4.761144 5.266060 4.293685 0.000000 2.710011 3.647873 3.686308 2.808282 3.371813 3.655704 1.868374 2.392350 2.684461 3.661829 3.299145 3.970970 4.179399 4.513577 3.569063 1.420067 0.000000 3.252039 3.639835 3.441362 4.859802 5.575271 4.209764 4.028940 2.342214 2.637833 4.729297 4.805700 5.013532 5.446446 5.826173 5.159423 1.395008 2.298976 0.000000 2.579838 4.718232 4.939582 4.255763 4.830719 5.039705 3.526191 2.341678 3.270865 3.564636 3.731940 3.421918 5.839040 6.410325 5.246487 1.395233 2.302874 2.312611 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2219,.5582,1.2423;1.0736,-2.1041,.8077;.7908,-2.7946,.194;1.6109,1.4926,-1.0074;1.8735,2.1371,-1.6767;1.848,-1.6606,.377;.7762,1.1028,-1.3198;-.7077,-.2998,.9842;-.0024,-1.05,.9015;.6225,1.8436,1.5318;1.0585,1.9382,.6572;.039,2.6092,1.6158;3.1277,-.7093,-.2786;3.5043,-1.1285,-1.0622;2.6685,.0922,-.6092;-1.6001,-.1503,-.2143;-.8191,.1315,-1.3664;-2.2791,-1.3554,-.3952;-2.474,.9087,.0338; 1.3210356 0.7839051 0.6609525 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 1.76D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 3.63706157e+00 1.36454157e+00 -1.20589657e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.002043652 -0.001652616 0.001657061 0.001452906 0.002858493 -0.000587823 0.002350868 -0.000556672 0.001332831 0.001700224 0.001738387 0.001588273 -0.001044834 0.001450417 -0.003096018 0.000263207 0.000033006 0.000134160 -0.000489542 -0.003759668 0.000719915 0.000002846 0.000795176 -0.000280796 -0.002981289 -0.002084900 0.001180184 -0.000311607 0.002166725 0.000146877 0.000871354 -0.000398570 -0.002049426 -0.003212671 -0.000533574 0.000897337 0.001439903 0.002215455 -0.000785872 0.001915268 -0.003074422 -0.000377675 -0.003637622 0.000067469 -0.000612676 -0.000210512 0.008701859 -0.000118196 0.007368577 -0.002964486 -0.005742146 0.000782301 -0.002910258 0.009701690 -0.008303029 -0.002091824 -0.003707702 0.009701690 0.002953891 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.109773724424 -707.109783860162 -0.000010135738 -707.109783895348 -0.000000035187 -707.109783961270 -0.000000065921 -707.109783963350 -0.000000002080 -707.109783963421 -0.000000000071 -707.109783963434 -0.000000000013 -707.109783963 7 7.048425293585e+02 -2.801442949900e+03 8.278439945955e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT17952.700S Fri Apr 21 22:53:20 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.566392 -0.752114 0.324094 -0.623437 0.344078 0.451394 0.311865 -0.962829 0.579440 -0.724692 0.429025 0.324754 -0.687090 0.304078 0.404376 1.051387 -0.443430 -0.418958 -0.478332 -0.00000 -24.65344 -24.64906 -24.64874 -19.16715 -19.14299 -19.13909 -19.13704 -19.12851 -6.87062 -1.20825 -1.16402 -1.16367 -1.06730 -1.03519 -1.02856 -1.01912 -1.00986 -0.59403 -0.58271 -0.55758 -0.54847 -0.54370 -0.53472 -0.52824 -0.51154 -0.50037 -0.44169 -0.43128 -0.42457 -0.42118 -0.41195 -0.40823 -0.40196 -0.39093 -0.38929 -0.37674 -0.37324 -0.34171 -0.33732 -0.33503 -0.32659 -0.00469 0.02351 0.02533 0.03425 0.06734 0.07474 0.08951 0.10398 0.11417 0.13467 0.13668 0.14686 0.15095 0.15874 0.16212 0.16761 0.18122 0.18328 0.19642 0.20901 0.21182 0.21569 0.22675 0.23211 0.24391 0.24589 0.26047 0.26545 0.26852 0.27382 0.27864 0.28413 0.28703 0.29374 0.29597 0.30375 0.30566 0.32074 0.33487 0.34374 0.35695 0.36324 0.38010 0.39169 0.41032 0.42185 0.45690 0.46402 0.48023 0.49963 0.51127 0.51776 0.52217 0.53477 0.55849 0.56073 0.57382 0.59651 0.60835 0.62062 0.63244 0.67528 0.70475 0.76219 0.90880 0.92439 0.93829 0.96542 0.98577 0.99950 1.01355 1.01976 1.03164 1.03555 1.06269 1.06937 1.08312 1.09299 1.11543 1.13116 1.16377 1.23429 1.23999 1.26320 1.28133 1.29400 1.31026 1.31818 1.32353 1.32818 1.34352 1.35577 1.36393 1.37427 1.37900 1.38532 1.40668 1.42147 1.43101 1.44059 1.45521 1.47921 1.49345 1.50316 1.52000 1.58231 1.58865 1.61473 1.61957 1.63780 1.64468 1.68057 1.70482 1.74125 1.78352 1.82378 1.84964 1.96130 1.99321 2.00261 2.01489 2.02486 2.03384 2.04462 2.07960 2.21623 2.25130 2.26654 2.28816 2.32114 2.35298 2.36975 2.39811 2.42361 2.55392 2.59347 2.63463 2.65001 2.68607 2.72103 2.74871 2.77677 2.84085 2.87591 3.08179 3.09257 3.10106 3.11140 3.13470 3.15265 3.16654 3.19024 3.22565 3.26878 3.29058 3.30539 3.31450 3.34214 3.44238 3.60461 3.67214 3.69574 3.72222 3.77027 3.78413 3.79537 3.79738 3.81037 3.82928 3.82986 3.86938 3.87526 3.89972 3.91278 3.91960 3.93774 3.95509 3.97189 4.08182 4.23981 4.25288 4.38335 4.63378 4.64588 4.98174 4.99131 5.00428 5.02881 5.08342 5.34656 5.38184 5.39434 5.45103 5.52209 5.61931 5.63662 5.65943 5.67121 5.75552 6.29184 6.30331 6.31884 6.38562 6.39582 6.42707 6.44777 6.58419 6.62433 14.54583 49.86781 49.88111 49.91155 49.91909 49.95680 66.81907 66.83064 66.83605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.552574 -0.756565 0.324501 -0.647692 0.359718 0.456861 0.312431 -0.875787 0.578209 -0.710872 0.384587 0.328298 -0.738555 0.324007 0.408110 0.995798 -0.445019 -0.434955 -0.415647 -0.00000 2.87223786e+00 1.15090931e+00 -1.48485954e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3005 2.9253 -3.7741 8.7235 -68.3585 -39.7559 -54.6506 -1.4231 -16.0070 1.5534 -14.1035 14.4992 -0.3956 -1.4231 -16.0070 1.5534 36.3832 20.4702 -21.6427 21.7390 0.3757 -34.1838 9.0609 14.9968 -14.8727 -0.6141 -1197.7913 -423.6758 -324.8673 -19.2031 -108.9467 -1.3877 29.7404 -45.3491 -11.1621 -273.5451 -207.3338 -129.6350 6.4528 -57.1167 3.7556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.109784 2.062E-9 9.938E-6 10.1795399,-13.3096826,3.1301427,-5.4585384,2.2468098,8.7791781 C01 [X(B1F3H10O5)] 0.2477071 0.237457 -3.4148801 0.000002585 -0.000001018 -0.000010775 0.000010611 0.000010666 -0.000008277 -0.000004927 0.000015512 -0.000005393 -0.000027391 -0.000021881 0.000003241 0.000009505 -0.000016150 0.000006276 0.000003386 0.000001133 -0.000021752 0.000006700 0.000000216 0.000000014 0.000002131 0.000013877 0.000001627 0.000001805 0.000005080 -0.000001781 0.000002003 0.000004082 0.000010815 -0.000000867 -0.000010514 -0.000000216 -0.000010077 -0.000008108 -0.000007434 -0.000012849 -0.000001603 -0.000010480 -0.000000288 -0.000008820 0.000001011 -0.000009898 -0.000012050 -0.000003827 0.000019746 -0.000000721 0.000014445 0.000001220 0.000003882 0.000011227 0.000007287 0.000018999 0.000010097 -0.000000683 0.000007418 0.000011181 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8836,1.031,.6448;2.1,1.2044,.492;2.7338,.5034,.6929;-.6861,.072,-2.2422;-1.0658,-.3417,-3.0276;2.05,1.2479,-.4967;-.5802,-.6385,-1.5863;-.2312,.5248,1.2426;.7268,.7814,.9535;-1.8017,1.765,-.3883;-1.5798,1.2398,-1.1876;-2.7296,1.5723,-.1997;1.758,1.3776,-2.1908;2.4129,.8784,-2.6944;.9134,.8936,-2.3135;-.4887,-.9535,1.3001;-.2649,-1.5332,.0233;.3977,-1.5065,2.2245;-1.8191,-1.1406,1.6766; Gaussian 16 GINC-CIBELES2-158 LAMSABHI Optimization 5H2O-BF3/ CONF15 water EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8836,1.031,.6448;2.1,1.2044,.492;2.7338,.5034,.6929;-.6861,.072,-2.2422;-1.0658,-.3417,-3.0276;2.05,1.2479,-.4967;-.5802,-.6385,-1.5863;-.2312,.5248,1.2426;.7268,.7814,.9535;-1.8017,1.765,-.3883;-1.5798,1.2398,-1.1876;-2.7296,1.5723,-.1997;1.758,1.3776,-2.1908;2.4129,.8784,-2.6944;.9134,.8936,-2.3135;-.4887,-.9535,1.3001;-.2649,-1.5332,.0233;.3977,-1.5065,2.2245;-1.8191,-1.1406,1.6766; Optimization 5H2O-BF3/ CONF15 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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/5H2O/5H2O-BF3/water/CONF15/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 4 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 15 13 9 16 11 12 14 15 17 18 19 1.0193 1.5649 0.9661 0.9909 1.5092 0.9656 0.9727 1.8095 1.7995 1.724 1.033 1.5016 0.9819 0.9663 0.9653 0.9811 1.4201 1.395 1.3952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 5 7 7 11 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 15 11 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.816 109.266 105.758 106.1599 123.8018 120.8627 97.5934 105.2749 99.6398 107.8254 113.6754 114.4732 98.8567 109.937 105.6216 111.0254 103.3872 105.2912 109.9017 107.8607 107.8126 109.5016 109.7641 111.9556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 2 2 4 4 8 2 2 4 4 1 6 9 11 15 1 6 9 11 15 10 13 8 10 13 10 13 8 10 13 13 1 4 2 8 13 1 4 2 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.9662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2369 178.6132 160.3648 170.4059 177.8993 177.7473 182.1815 188.4745 182.1233 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 3 3 6 6 3 3 9 9 5 5 7 7 15 15 5 5 7 7 11 11 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 1 12 6 14 6 14 6 14 11 12 11 12 17 18 19 17 18 19 -153.363 -26.1967 -39.7633 87.403 -12.1457 100.3294 -127.7836 -15.3085 145.2749 35.5559 31.5842 -78.1347 -74.042 176.239 -158.0351 -42.2715 -37.2208 78.5428 62.3616 178.1253 69.3926 179.1896 -56.5144 53.2826 65.2617 -175.4192 -54.3458 -59.2665 60.0525 -178.8741 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00143 0.00163 0.00178 0.00290 0.00397 0.00432 0.00611 0.00720 0.00803 0.00961 0.01039 0.01205 0.01239 0.01332 0.01448 0.01517 0.01591 0.02042 0.02250 0.02549 0.02706 0.03289 0.03448 0.04032 0.05386 0.06062 0.06264 0.06688 0.07147 0.08551 0.09251 0.09896 0.13997 0.16179 0.18924 0.23062 0.29225 0.29502 0.33547 0.34966 0.39136 0.41916 0.43928 0.46198 0.46683 0.48919 0.52387 0.52411 0.52645 0.52668 Angle between quadratic step and forces= 58.30 degrees. 1 2 0.00070019 0.00000073 0.00000073 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.92628 2.95724 1.82573 1.87251 2.85195 1.82464 1.83812 3.41952 3.40065 3.25787 1.95214 2.83770 1.85545 1.82603 1.82409 1.85406 2.68354 2.63618 2.63661 1.84684 1.90705 1.84582 1.85284 2.16075 2.10945 1.70333 1.83739 1.73904 1.88191 1.98401 1.99793 1.72538 1.91876 1.84344 1.93776 1.80445 1.83768 1.91815 1.88252 1.88169 1.91116 1.91574 1.95399 3.05374 3.02355 3.11739 2.79889 2.97414 3.10493 3.10228 3.17967 3.28950 3.17865 -2.67669 -0.45722 -0.69400 1.52547 -0.21198 1.75108 -2.23024 -0.26718 2.53553 0.62057 0.55125 -1.36371 -1.29228 3.07595 -2.75823 -0.73778 -0.64963 1.37083 1.08842 3.10887 1.21113 3.12745 -0.98636 0.92996 1.13903 -3.06164 -0.94851 -1.03440 1.04811 -3.12194 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00011 -0.00001 0.00006 0.00025 -0.00001 -0.00003 0.00023 -0.00010 -0.00045 -0.00004 0.00004 -0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00003 0.00004 0.00001 -0.00018 -0.00037 0.00005 0.00245 -0.00152 0.00051 -0.00054 -0.00089 0.00002 -0.00008 0.00001 0.00009 0.00022 -0.00010 -0.00126 0.00013 0.00002 -0.00004 0.00001 -0.00003 0.00006 -0.00001 0.00001 0.00028 0.00004 -0.00013 -0.00006 0.00048 0.00014 0.00022 0.00011 0.00018 0.00002 0.00101 0.00088 0.00073 0.00060 -0.00064 -0.00107 -0.00019 -0.00062 0.00096 0.00074 -0.00055 -0.00078 0.00001 -0.00022 0.00176 0.00050 0.00028 -0.00098 0.00054 -0.00072 0.00019 0.00022 0.00009 0.00013 0.00026 0.00032 0.00031 0.00029 0.00035 0.00035 0.00001 -0.00011 -0.00001 0.00006 0.00025 -0.00001 -0.00003 0.00023 -0.00010 -0.00045 -0.00004 0.00004 -0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00003 0.00004 0.00001 -0.00018 -0.00037 0.00005 0.00245 -0.00152 0.00051 -0.00054 -0.00088 0.00002 -0.00008 0.00001 0.00009 0.00022 -0.00010 -0.00126 0.00013 0.00002 -0.00004 0.00001 -0.00003 0.00006 -0.00001 0.00001 0.00028 0.00004 -0.00013 -0.00006 0.00048 0.00014 0.00022 0.00010 0.00018 0.00002 0.00101 0.00088 0.00073 0.00060 -0.00064 -0.00107 -0.00019 -0.00062 0.00097 0.00074 -0.00055 -0.00078 0.00001 -0.00022 0.00176 0.00050 0.00028 -0.00098 0.00054 -0.00072 0.00019 0.00022 0.00009 0.00013 0.00026 0.00032 0.00031 0.00029 0.00035 0.00035 1.92629 2.95713 1.82572 1.87256 2.85220 1.82463 1.83809 3.41975 3.40055 3.25743 1.95210 2.83774 1.85543 1.82605 1.82410 1.85410 2.68351 2.63615 2.63664 1.84684 1.90687 1.84546 1.85289 2.16320 2.10793 1.70384 1.83685 1.73816 1.88192 1.98393 1.99795 1.72547 1.91899 1.84335 1.93650 1.80458 1.83770 1.91811 1.88254 1.88165 1.91123 1.91573 1.95400 3.05402 3.02359 3.11725 2.79884 2.97463 3.10507 3.10249 3.17977 3.28968 3.17867 -2.67568 -0.45634 -0.69327 1.52607 -0.21262 1.75000 -2.23043 -0.26781 2.53649 0.62130 0.55070 -1.36449 -1.29227 3.07573 -2.75647 -0.73727 -0.64934 1.36985 1.08895 3.10815 1.21132 3.12767 -0.98627 0.93008 1.13929 -3.06133 -0.94820 -1.03410 1.04847 -3.12159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.002800 0.000700 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.175649e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 561.6550680942 19 19 19 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) -0.0184790812 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.992524 0.000000 3.655971 0.966136 0.000000 3.048525 4.064459 4.527311 0.000000 3.924843 4.979981 5.384615 0.965558 0.000000 3.155348 0.990888 1.561128 3.451886 4.317511 0.000000 2.803055 3.859893 4.181111 0.972691 1.549587 3.415229 0.000000 1.019341 2.541599 3.015602 3.543356 4.436429 2.958370 3.078575 0.000000 1.658581 1.509185 2.042855 3.565372 4.508249 2.017856 3.189835 1.033028 0.000000 1.564902 4.038800 4.830202 2.747300 3.456255 3.887725 2.950212 2.581449 3.026689 0.000000 1.971321 4.045089 4.762922 1.809532 2.480066 3.694945 2.164649 2.869744 3.180358 0.981863 0.000000 2.100927 4.892690 5.638060 3.255583 3.798545 4.799781 3.380856 3.069049 3.728515 0.966294 1.552015 0.000000 3.890907 2.710046 3.167420 2.771379 3.410302 1.723992 3.145964 4.058620 3.362412 4.008788 3.487983 4.913346 0.000000 4.694757 3.218212 3.423070 3.233960 3.701555 2.257875 3.533765 4.755629 4.019903 4.885389 4.282825 5.757665 0.965268 0.000000 3.464062 3.061855 3.536170 1.799547 2.439950 2.172098 2.259820 3.753870 3.274238 3.440553 2.757418 4.266190 0.981129 1.547217 0.000000 2.126808 3.465672 3.588305 3.693050 4.408721 3.810511 2.905046 1.501648 2.146475 3.458963 3.491336 3.694647 4.761144 5.266060 4.293685 0.000000 2.710011 3.647873 3.686308 2.808282 3.371813 3.655704 1.868374 2.392350 2.684461 3.661829 3.299145 3.970970 4.179399 4.513577 3.569063 1.420067 0.000000 3.252039 3.639835 3.441362 4.859802 5.575271 4.209764 4.028940 2.342214 2.637833 4.729297 4.805700 5.013532 5.446446 5.826173 5.159423 1.395008 2.298976 0.000000 2.579838 4.718232 4.939582 4.255763 4.830719 5.039705 3.526191 2.341678 3.270865 3.564636 3.731940 3.421918 5.839040 6.410325 5.246487 1.395233 2.302874 2.312611 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2219,.5582,1.2423;1.0736,-2.1041,.8077;.7908,-2.7946,.194;1.6109,1.4926,-1.0074;1.8735,2.1371,-1.6767;1.848,-1.6606,.377;.7762,1.1028,-1.3198;-.7077,-.2998,.9842;-.0024,-1.05,.9015;.6225,1.8436,1.5318;1.0585,1.9382,.6572;.039,2.6092,1.6158;3.1277,-.7093,-.2786;3.5043,-1.1285,-1.0622;2.6685,.0922,-.6092;-1.6001,-.1503,-.2143;-.8191,.1315,-1.3664;-2.2791,-1.3554,-.3952;-2.474,.9087,.0338; 1.3210356 0.7839051 0.6609525 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= 258 RedAO= T EigKep= 1.76D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.109783963429 -707.109783963 1 7.048425231198e+02 -2.801442948048e+03 8.278439989820e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.68D+01 1.20D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.55D+00 2.06D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 4.03D-02 3.21D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.11D-04 8.59D-04. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.95D-07 3.81D-05. 38 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 3.24D-10 1.56D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 3.18D-13 5.46D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 3.84D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 328 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.976 0.071 74.035 -1.908 0.852 66.137 67.481 0.081 70.305 -2.248 1.030 63.121 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2267.800S Fri Apr 21 22:58:05 2023 -24.65344 -24.64906 -24.64874 -19.16715 -19.14299 -19.13909 -19.13704 -19.12851 -6.87062 -1.20825 -1.16402 -1.16368 -1.06730 -1.03519 -1.02856 -1.01912 -1.00986 -0.59403 -0.58271 -0.55758 -0.54847 -0.54370 -0.53472 -0.52824 -0.51154 -0.50037 -0.44169 -0.43128 -0.42457 -0.42118 -0.41195 -0.40823 -0.40196 -0.39093 -0.38929 -0.37674 -0.37324 -0.34171 -0.33732 -0.33503 -0.32659 -0.00469 0.02351 0.02533 0.03425 0.06734 0.07474 0.08951 0.10398 0.11417 0.13467 0.13668 0.14686 0.15095 0.15874 0.16212 0.16761 0.18122 0.18328 0.19642 0.20901 0.21182 0.21569 0.22675 0.23211 0.24391 0.24589 0.26047 0.26545 0.26852 0.27382 0.27864 0.28413 0.28703 0.29374 0.29597 0.30375 0.30566 0.32074 0.33487 0.34374 0.35695 0.36324 0.38010 0.39169 0.41032 0.42185 0.45690 0.46402 0.48023 0.49963 0.51127 0.51776 0.52217 0.53477 0.55849 0.56073 0.57382 0.59651 0.60835 0.62062 0.63244 0.67528 0.70475 0.76219 0.90880 0.92439 0.93829 0.96542 0.98577 0.99950 1.01355 1.01976 1.03164 1.03555 1.06269 1.06937 1.08312 1.09299 1.11543 1.13116 1.16377 1.23429 1.23999 1.26320 1.28133 1.29400 1.31026 1.31818 1.32353 1.32818 1.34352 1.35577 1.36393 1.37427 1.37900 1.38532 1.40668 1.42147 1.43101 1.44059 1.45521 1.47921 1.49345 1.50316 1.52000 1.58231 1.58865 1.61473 1.61957 1.63780 1.64468 1.68057 1.70482 1.74125 1.78352 1.82378 1.84964 1.96130 1.99321 2.00261 2.01489 2.02486 2.03384 2.04462 2.07960 2.21623 2.25130 2.26654 2.28816 2.32114 2.35298 2.36975 2.39811 2.42361 2.55392 2.59347 2.63463 2.65001 2.68607 2.72103 2.74871 2.77677 2.84085 2.87591 3.08179 3.09257 3.10106 3.11140 3.13470 3.15265 3.16654 3.19024 3.22565 3.26878 3.29058 3.30539 3.31450 3.34214 3.44238 3.60461 3.67214 3.69574 3.72222 3.77027 3.78413 3.79537 3.79738 3.81037 3.82928 3.82986 3.86938 3.87526 3.89972 3.91278 3.91960 3.93774 3.95509 3.97189 4.08182 4.23981 4.25288 4.38335 4.63379 4.64588 4.98174 4.99131 5.00428 5.02881 5.08342 5.34656 5.38184 5.39434 5.45103 5.52209 5.61931 5.63662 5.65943 5.67121 5.75552 6.29184 6.30331 6.31884 6.38562 6.39582 6.42707 6.44777 6.58419 6.62433 14.54583 49.86781 49.88111 49.91155 49.91909 49.95680 66.81907 66.83064 66.83605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.552574 -0.756564 0.324500 -0.647692 0.359718 0.456861 0.312431 -0.875787 0.578209 -0.710872 0.384586 0.328298 -0.738555 0.324007 0.408110 0.995798 -0.445019 -0.434955 -0.415647 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.024797 0.024457 0.254996 0.002012 -0.006438 0.995798 -0.445019 -0.434955 -0.415647 -0.00000 2.87223797e+00 1.15090926e+00 -1.48485912e+00 7.19760424e+01 7.09029472e-02 7.40346382e+01 -1.90826746e+00 8.51714441e-01 6.61372697e+01 -17.2720 -10.2577 -0.0014 -0.0011 0.0009 19.8092 24.8800 36.6839 52.6972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4499 36.0293 52.5923 69.1619 85.7921 107.6848 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asymmetric 1 0.06340 0.03762 0.03172 1.32104 0.78391 0.66095 355873.5 22.23 51.84 75.67 99.51 123.44 154.93 212.09 284.49 307.98 324.89 338.57 362.05 386.80 398.99 468.50 483.06 513.11 521.34 546.58 592.58 624.28 698.37 706.78 737.44 761.20 783.77 989.89 1062.62 1113.65 1211.12 1315.75 1424.99 1490.11 1503.79 1663.76 1877.98 2286.12 2315.12 2326.92 2340.42 2500.81 3593.24 3991.16 4711.83 4982.32 5016.56 5290.13 5492.63 5494.76 5508.26 5519.05 0.135545 0.151450 0.152394 0.091634 -706.974239 -706.958334 -706.957390 -707.018150 95.036 53.989 127.880 0.000 0.000 0.000 0.889 2.981 41.083 0.889 2.981 30.530 93.259 48.028 56.267 1 0.593 1.986 7.147 2 0.594 1.982 5.466 3 0.596 1.977 4.717 4 0.598 1.969 4.177 5 0.601 1.959 3.754 6 0.606 1.943 3.310 7 0.617 1.905 2.705 8 0.637 1.843 2.154 9 0.644 1.820 2.009 10 0.650 1.802 1.912 11 0.655 1.787 1.838 12 0.664 1.760 1.719 13 0.673 1.730 1.604 14 0.678 1.715 1.550 15 0.710 1.624 1.282 16 0.717 1.604 1.232 17 0.732 1.562 1.137 18 0.736 1.550 1.112 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0.109206e+01 0.038247 0.088067 25 0.108441e+01 0.035195 0.081040 26 0.107778e+01 0.032530 0.074902 0.100000e+01 0.000000 0.000000 0.781045e+08 7.892676 18.173558 0.104904e+07 6.020794 13.863390 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3005 2.9253 -3.7741 8.7235 -68.3585 -39.7559 -54.6506 -1.4231 -16.0070 1.5534 -14.1035 14.4991 -0.3956 -1.4231 -16.0070 1.5534 36.3832 20.4702 -21.6427 21.7390 0.3757 -34.1838 9.0609 14.9968 -14.8727 -0.6141 -1197.7914 -423.6758 -324.8673 -19.2031 -108.9467 -1.3876 29.7404 -45.3491 -11.1621 -273.5451 -207.3338 -129.6350 6.4528 -57.1167 3.7556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.109784 1.295E-9 9.935E-6 0.1355451 0.15145 -706.9583339 -706.9573897 -707.0181495 10.1795392,-13.3096808,3.1301417,-5.4585373,2.24681,8.7791788 C01[X(B1F3H10O5)] 0.2477071 0.2374574 -3.4148799 0.8700882 -0.4259559 0.4698734 -0.4139771 0.6537204 -0.3192416 0.4609052 -0.3316697 0.8245445 -1.2001842 -0.2288311 0.0636589 -0.2206087 -0.7275347 0.1011825 0.0524219 0.1239566 -1.1682254 0.3873052 0.048028 0.0175597 0.0536882 0.3622708 0.0023086 0.0553607 -0.0299543 0.3842447 -1.0432118 0.0266399 0.0938753 0.0302342 -0.7820763 -0.0008695 0.0840747 -0.0153739 -0.9461524 0.4116126 -0.0206826 -0.0114847 -0.0428038 0.3230714 -0.053997 -0.0077962 -0.0034369 0.4008298 0.3863251 0.0225768 0.1246376 0.0310145 0.3951914 -0.0843661 0.1028451 -0.072038 1.1521741 0.4175993 -0.053579 0.0344725 -0.0444026 0.3853121 -0.1525588 0.0172557 -0.1414074 0.6646033 -1.5283117 -0.086845 -0.0577022 -0.074287 -1.4341987 0.271379 -0.0491509 0.2545356 -0.9220374 1.5589995 0.3763214 -0.3453046 0.3413652 0.4401074 -0.0574218 -0.3445075 -0.0716729 0.4970544 -0.8912314 0.2888949 -0.092557 0.3090295 -0.9367182 0.0793152 -0.0691124 0.0813655 -1.0819467 0.4501647 -0.1694921 -0.1957562 -0.1682571 0.5975781 0.1918758 -0.1777867 0.1981731 0.6717832 0.3525175 -0.0366303 0.0005405 -0.0662977 0.4005766 -0.0143496 -0.0416776 -0.0222779 0.3901314 -1.0143401 -0.1084381 -0.0682829 -0.1365525 -0.7391027 0.1479787 -0.0798258 0.1368832 -1.0897867 0.3880769 -0.0035824 -0.0071903 0.0378069 0.3419641 -0.0790719 0.0312028 -0.0672184 0.3749513 0.8676855 0.2323395 0.0223715 0.2245287 0.4765803 -0.0515535 0.0044409 -0.0464695 0.3777579 2.2574064 0.0336424 -0.0368237 0.0509326 2.3961128 -0.0630249 0.0005717 -0.0507605 2.3513484 -0.5966059 0.045382 0.0770712 0.0344312 -0.7850755 -0.1896035 0.0657703 -0.2022405 -1.309632 -0.8527374 0.1908438 -0.3029695 0.1722798 -0.7351839 0.2190401 -0.286964 0.2156902 -0.9203042 -1.2211583 -0.1306321 0.2140107 -0.1181242 -0.6325957 0.0529782 0.1819723 0.0439156 -0.6513382 73.9872179|-0.3626788|66.0627868|0.3686794|-1.9380069|72.0979457 0.000002599 -0.000001028 -0.000010757 0.000010625 0.000010623 -0.000008315 -0.000004951 0.000015548 -0.000005404 -0.000027392 -0.000021879 0.000003239 0.000009504 -0.000016152 0.000006271 0.000003399 0.000001136 -0.000021693 0.000006700 0.000000213 0.000000020 0.000002125 0.000013877 0.000001610 0.000001802 0.000005082 -0.000001773 0.000001994 0.000004064 0.000010804 -0.000000876 -0.000010499 -0.000000200 -0.000010064 -0.000008102 -0.000007440 -0.000012856 -0.000001629 -0.000010497 -0.000000306 -0.000008808 0.000001017 -0.000009871 -0.000012034 -0.000003830 0.000019737 -0.000000696 0.000014422 0.000001220 0.000003881 0.000011228 0.000007301 0.000018989 0.000010115 -0.000000689 0.000007416 0.000011183 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8836,1.031,.6448;2.1,1.2044,.492;2.7338,.5034,.6929;-.6861,.072,-2.2422;-1.0658,-.3417,-3.0276;2.05,1.2479,-.4967;-.5802,-.6385,-1.5863;-.2312,.5248,1.2426;.7268,.7814,.9535;-1.8017,1.765,-.3883;-1.5798,1.2398,-1.1876;-2.7296,1.5723,-.1997;1.758,1.3776,-2.1908;2.4129,.8784,-2.6944;.9134,.8936,-2.3135;-.4887,-.9535,1.3001;-.2649,-1.5332,.0233;.3977,-1.5065,2.2245;-1.8191,-1.1406,1.6766; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8836,1.031,.6448;2.1,1.2044,.492;2.7338,.5034,.6929;-.6861,.072,-2.2422;-1.0658,-.3417,-3.0276;2.05,1.2479,-.4967;-.5802,-.6385,-1.5863;-.2312,.5248,1.2426;.7268,.7814,.9535;-1.8017,1.765,-.3883;-1.5798,1.2398,-1.1876;-2.7296,1.5723,-.1997;1.758,1.3776,-2.1908;2.4129,.8784,-2.6944;.9134,.8936,-2.3135;-.4887,-.9535,1.3001;-.2649,-1.5332,.0233;.3977,-1.5065,2.2245;-1.8191,-1.1406,1.6766; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF15 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 561.6550680942 19 19 19 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) -0.0184790812 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.992524 0.000000 3.655971 0.966136 0.000000 3.048525 4.064459 4.527311 0.000000 3.924843 4.979981 5.384615 0.965558 0.000000 3.155348 0.990888 1.561128 3.451886 4.317511 0.000000 2.803055 3.859893 4.181111 0.972691 1.549587 3.415229 0.000000 1.019341 2.541599 3.015602 3.543356 4.436429 2.958370 3.078575 0.000000 1.658581 1.509185 2.042855 3.565372 4.508249 2.017856 3.189835 1.033028 0.000000 1.564902 4.038800 4.830202 2.747300 3.456255 3.887725 2.950212 2.581449 3.026689 0.000000 1.971321 4.045089 4.762922 1.809532 2.480066 3.694945 2.164649 2.869744 3.180358 0.981863 0.000000 2.100927 4.892690 5.638060 3.255583 3.798545 4.799781 3.380856 3.069049 3.728515 0.966294 1.552015 0.000000 3.890907 2.710046 3.167420 2.771379 3.410302 1.723992 3.145964 4.058620 3.362412 4.008788 3.487983 4.913346 0.000000 4.694757 3.218212 3.423070 3.233960 3.701555 2.257875 3.533765 4.755629 4.019903 4.885389 4.282825 5.757665 0.965268 0.000000 3.464062 3.061855 3.536170 1.799547 2.439950 2.172098 2.259820 3.753870 3.274238 3.440553 2.757418 4.266190 0.981129 1.547217 0.000000 2.126808 3.465672 3.588305 3.693050 4.408721 3.810511 2.905046 1.501648 2.146475 3.458963 3.491336 3.694647 4.761144 5.266060 4.293685 0.000000 2.710011 3.647873 3.686308 2.808282 3.371813 3.655704 1.868374 2.392350 2.684461 3.661829 3.299145 3.970970 4.179399 4.513577 3.569063 1.420067 0.000000 3.252039 3.639835 3.441362 4.859802 5.575271 4.209764 4.028940 2.342214 2.637833 4.729297 4.805700 5.013532 5.446446 5.826173 5.159423 1.395008 2.298976 0.000000 2.579838 4.718232 4.939582 4.255763 4.830719 5.039705 3.526191 2.341678 3.270865 3.564636 3.731940 3.421918 5.839040 6.410325 5.246487 1.395233 2.302874 2.312611 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2219,.5582,1.2423;1.0736,-2.1041,.8077;.7908,-2.7946,.194;1.6109,1.4926,-1.0074;1.8735,2.1371,-1.6767;1.848,-1.6606,.377;.7762,1.1028,-1.3198;-.7077,-.2998,.9842;-.0024,-1.05,.9015;.6225,1.8436,1.5318;1.0585,1.9382,.6572;.039,2.6092,1.6158;3.1277,-.7093,-.2786;3.5043,-1.1285,-1.0622;2.6685,.0922,-.6092;-1.6001,-.1503,-.2143;-.8191,.1315,-1.3664;-2.2791,-1.3554,-.3952;-2.474,.9087,.0338; 1.3210356 0.7839051 0.6609525 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= 258 RedAO= T EigKep= 1.76D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.109783963441 -707.109783963 1 7.048425321504e+02 -2.801442950983e+03 8.278439928864e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT51.600S Fri Apr 21 22:58:12 2023 -24.65344 -24.64906 -24.64874 -19.16715 -19.14299 -19.13909 -19.13704 -19.12851 -6.87062 -1.20825 -1.16402 -1.16367 -1.06730 -1.03519 -1.02856 -1.01912 -1.00986 -0.59403 -0.58271 -0.55758 -0.54847 -0.54370 -0.53472 -0.52824 -0.51154 -0.50037 -0.44169 -0.43128 -0.42457 -0.42118 -0.41195 -0.40823 -0.40196 -0.39093 -0.38929 -0.37674 -0.37324 -0.34171 -0.33732 -0.33503 -0.32659 -0.00469 0.02351 0.02533 0.03425 0.06734 0.07474 0.08951 0.10398 0.11417 0.13467 0.13668 0.14686 0.15095 0.15874 0.16212 0.16761 0.18122 0.18328 0.19642 0.20901 0.21182 0.21569 0.22675 0.23211 0.24391 0.24589 0.26047 0.26545 0.26852 0.27382 0.27864 0.28413 0.28703 0.29374 0.29597 0.30375 0.30566 0.32074 0.33487 0.34374 0.35695 0.36324 0.38010 0.39169 0.41032 0.42185 0.45690 0.46402 0.48023 0.49963 0.51127 0.51776 0.52217 0.53477 0.55849 0.56073 0.57382 0.59651 0.60835 0.62062 0.63244 0.67528 0.70475 0.76219 0.90880 0.92439 0.93829 0.96542 0.98577 0.99950 1.01355 1.01976 1.03164 1.03555 1.06269 1.06937 1.08312 1.09299 1.11543 1.13116 1.16377 1.23429 1.23999 1.26320 1.28133 1.29400 1.31026 1.31818 1.32353 1.32818 1.34352 1.35577 1.36393 1.37427 1.37900 1.38532 1.40668 1.42147 1.43101 1.44059 1.45521 1.47921 1.49345 1.50316 1.52000 1.58231 1.58865 1.61473 1.61957 1.63780 1.64468 1.68057 1.70482 1.74125 1.78352 1.82378 1.84964 1.96130 1.99321 2.00261 2.01489 2.02486 2.03384 2.04462 2.07960 2.21623 2.25130 2.26654 2.28816 2.32114 2.35298 2.36975 2.39811 2.42361 2.55392 2.59347 2.63463 2.65001 2.68607 2.72103 2.74871 2.77677 2.84085 2.87591 3.08179 3.09257 3.10106 3.11140 3.13470 3.15265 3.16654 3.19024 3.22565 3.26878 3.29058 3.30539 3.31450 3.34214 3.44238 3.60461 3.67214 3.69574 3.72222 3.77027 3.78413 3.79537 3.79738 3.81037 3.82928 3.82986 3.86938 3.87526 3.89972 3.91278 3.91960 3.93774 3.95509 3.97189 4.08182 4.23981 4.25288 4.38335 4.63378 4.64588 4.98174 4.99131 5.00428 5.02881 5.08342 5.34656 5.38184 5.39434 5.45103 5.52209 5.61931 5.63662 5.65943 5.67121 5.75552 6.29184 6.30331 6.31884 6.38562 6.39582 6.42707 6.44777 6.58419 6.62433 14.54583 49.86781 49.88111 49.91155 49.91909 49.95680 66.81907 66.83064 66.83605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.552574 -0.756565 0.324501 -0.647692 0.359718 0.456861 0.312431 -0.875787 0.578209 -0.710872 0.384587 0.328298 -0.738556 0.324007 0.408110 0.995798 -0.445019 -0.434955 -0.415647 -0.00000 7.3005 2.9253 -3.7741 8.7235 -68.3585 -39.7559 -54.6506 -1.4231 -16.0070 1.5534 -14.1035 14.4992 -0.3956 -1.4231 -16.0070 1.5534 36.3832 20.4702 -21.6427 21.7390 0.3757 -34.1838 9.0609 14.9968 -14.8727 -0.6141 -1197.7912 -423.6757 -324.8673 -19.2031 -108.9467 -1.3877 29.7404 -45.3491 -11.1621 -273.5451 -207.3338 -129.6350 6.4528 -57.1167 3.7556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-158 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.109784 RMSD=1.831e-09 Dipole=0.2477071,0.2374568,-3.4148801 Quadrupole=10.1795403,-13.3096836,3.1301432,-5.4585389,2.2468096,8.7791778 PG=C01 [X(B1F3H10O5)] 0 -0.8836045913 1.030975034 0.6448246017 0 2.0999775095 1.2043805221 0.4919517972 0 2.733786585 0.5034467802 0.6929424949 0 -0.6860640855 0.0720242618 -2.2421972188 0 -1.0658347942 -0.3416955935 -3.0276347481 0 2.0499989366 1.2479371305 -0.4967163195 0 -0.5802196591 -0.6384506893 -1.5863390599 0 -0.2312308984 0.5248249845 1.2425507666 0 0.7267729315 0.7814014711 0.9535108293 0 -1.8016651123 1.7649817675 -0.3882855833 0 -1.5797658915 1.2397509905 -1.1876274249 0 -2.7295859666 1.5723348401 -0.199673158 0 1.7579848123 1.3776011683 -2.190842724 0 2.4129421197 0.8783695683 -2.694371938 0 0.9134193934 0.8935730481 -2.3134780129 0 -0.4887413846 -0.953457957 1.3001279831 0 -0.2649463365 -1.5332172207 0.0232627475 0 0.3976679659 -1.5064788131 2.2245164119 0 -1.8191155203 -1.1406032106 1.6766353227 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8836,1.031,.6448;2.1,1.2044,.492;2.7338,.5034,.6929;-.6861,.072,-2.2422;-1.0658,-.3417,-3.0276;2.05,1.2479,-.4967;-.5802,-.6385,-1.5863;-.2312,.5248,1.2426;.7268,.7814,.9535;-1.8017,1.765,-.3883;-1.5798,1.2398,-1.1876;-2.7296,1.5723,-.1997;1.758,1.3776,-2.1908;2.4129,.8784,-2.6944;.9134,.8936,-2.3135;-.4887,-.9535,1.3001;-.2649,-1.5332,.0233;.3977,-1.5065,2.2245;-1.8191,-1.1406,1.6766; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF15 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 561.6550680942 19 19 19 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) -0.0184790812 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.992524 0.000000 3.655971 0.966136 0.000000 3.048525 4.064459 4.527311 0.000000 3.924843 4.979981 5.384615 0.965558 0.000000 3.155348 0.990888 1.561128 3.451886 4.317511 0.000000 2.803055 3.859893 4.181111 0.972691 1.549587 3.415229 0.000000 1.019341 2.541599 3.015602 3.543356 4.436429 2.958370 3.078575 0.000000 1.658581 1.509185 2.042855 3.565372 4.508249 2.017856 3.189835 1.033028 0.000000 1.564902 4.038800 4.830202 2.747300 3.456255 3.887725 2.950212 2.581449 3.026689 0.000000 1.971321 4.045089 4.762922 1.809532 2.480066 3.694945 2.164649 2.869744 3.180358 0.981863 0.000000 2.100927 4.892690 5.638060 3.255583 3.798545 4.799781 3.380856 3.069049 3.728515 0.966294 1.552015 0.000000 3.890907 2.710046 3.167420 2.771379 3.410302 1.723992 3.145964 4.058620 3.362412 4.008788 3.487983 4.913346 0.000000 4.694757 3.218212 3.423070 3.233960 3.701555 2.257875 3.533765 4.755629 4.019903 4.885389 4.282825 5.757665 0.965268 0.000000 3.464062 3.061855 3.536170 1.799547 2.439950 2.172098 2.259820 3.753870 3.274238 3.440553 2.757418 4.266190 0.981129 1.547217 0.000000 2.126808 3.465672 3.588305 3.693050 4.408721 3.810511 2.905046 1.501648 2.146475 3.458963 3.491336 3.694647 4.761144 5.266060 4.293685 0.000000 2.710011 3.647873 3.686308 2.808282 3.371813 3.655704 1.868374 2.392350 2.684461 3.661829 3.299145 3.970970 4.179399 4.513577 3.569063 1.420067 0.000000 3.252039 3.639835 3.441362 4.859802 5.575271 4.209764 4.028940 2.342214 2.637833 4.729297 4.805700 5.013532 5.446446 5.826173 5.159423 1.395008 2.298976 0.000000 2.579838 4.718232 4.939582 4.255763 4.830719 5.039705 3.526191 2.341678 3.270865 3.564636 3.731940 3.421918 5.839040 6.410325 5.246487 1.395233 2.302874 2.312611 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2219,.5582,1.2423;1.0736,-2.1041,.8077;.7908,-2.7946,.194;1.6109,1.4926,-1.0074;1.8735,2.1371,-1.6767;1.848,-1.6606,.377;.7762,1.1028,-1.3198;-.7077,-.2998,.9842;-.0024,-1.05,.9015;.6225,1.8436,1.5318;1.0585,1.9382,.6572;.039,2.6092,1.6158;3.1277,-.7093,-.2786;3.5043,-1.1285,-1.0622;2.6685,.0922,-.6092;-1.6001,-.1503,-.2143;-.8191,.1315,-1.3664;-2.2791,-1.3554,-.3952;-2.474,.9087,.0338; 1.3210356 0.7839051 0.6609525 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= 258 RedAO= T EigKep= 1.76D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.109783963441 -707.109783963 1 7.048425321504e+02 -2.801442950983e+03 8.278439928864e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.9055 156.83 0.0419 0.000 41 42 0.67239 41 44 0.16421 -706.819261088 2 Singlet-A 8.0739 153.56 0.0793 0.000 39 42 0.17349 40 42 0.64829 40 43 0.10029 3 Singlet-A 8.1488 152.15 0.0118 0.000 38 42 -0.13748 38 43 -0.10374 39 42 0.63559 40 42 -0.18934 4 Singlet-A 8.2641 150.03 0.0932 0.000 38 42 0.65301 39 42 0.15225 39 43 -0.10710 5 Singlet-A 8.8331 140.36 0.0192 0.000 39 43 -0.10301 41 42 0.16647 41 43 0.57528 41 44 -0.29554 41 46 -0.12341 6 Singlet-A 8.9283 138.87 0.0110 0.000 39 43 -0.15692 41 42 -0.11895 41 43 0.28405 41 44 0.55094 41 45 -0.10859 41 46 0.17171 7 Singlet-A 8.9671 138.27 0.0273 0.000 37 42 0.24450 38 42 -0.10325 39 43 -0.23502 40 43 0.53627 41 43 -0.17954 8 Singlet-A 9.0656 136.76 0.0067 0.000 38 43 0.24520 39 43 0.53179 40 42 -0.11495 40 43 0.27090 41 43 0.14047 9 Singlet-A 9.1378 135.68 0.0145 0.000 37 42 -0.13920 38 42 0.11320 38 43 -0.30619 40 43 0.17559 40 44 0.47659 40 45 -0.22532 40 47 0.10206 10 Singlet-A 9.1727 135.17 0.0199 0.000 37 42 0.55732 38 44 0.14853 39 43 0.15178 39 44 0.22156 40 43 -0.19086 40 44 0.19901 11 Singlet-A 9.2081 134.65 0.0052 0.000 38 43 0.34468 39 43 -0.18270 39 44 -0.37161 40 44 0.40851 12 Singlet-A 9.2315 134.31 0.0090 0.000 38 43 0.21093 39 44 0.10105 41 43 0.10762 41 45 0.63129 13 Singlet-A 9.2388 134.20 0.0179 0.000 37 42 -0.24346 38 43 0.29212 39 43 -0.11372 39 44 0.48957 40 44 0.10249 41 45 -0.21179 14 Singlet-A 9.2643 133.83 0.0040 0.000 36 42 0.67974 36 44 -0.10513 15 Singlet-A 9.3397 132.75 0.0130 0.000 37 42 -0.16938 38 44 0.61927 38 45 -0.17409 40 45 -0.13090 16 Singlet-A 9.3586 132.48 0.0025 0.000 38 43 -0.20485 38 44 0.11800 40 44 0.17287 40 45 0.61942 17 Singlet-A 9.4364 131.39 0.0070 0.000 39 44 0.11492 39 45 0.66688 18 Singlet-A 9.5103 130.37 0.0073 0.000 38 44 0.16905 38 45 0.65147 19 Singlet-A 9.6049 129.08 0.0277 0.000 35 42 0.65726 38 44 -0.10805 41 46 0.11286 20 Singlet-A 9.6705 128.21 0.0056 0.000 34 42 0.65297 41 46 -0.15289 PT2062.100S Fri Apr 21 23:02:31 2023 -24.65344 -24.64906 -24.64874 -19.16715 -19.14299 -19.13909 -19.13704 -19.12851 -6.87062 -1.20825 -1.16402 -1.16367 -1.06730 -1.03519 -1.02856 -1.01912 -1.00986 -0.59403 -0.58271 -0.55758 -0.54847 -0.54370 -0.53472 -0.52824 -0.51154 -0.50037 -0.44169 -0.43128 -0.42457 -0.42118 -0.41195 -0.40823 -0.40196 -0.39093 -0.38929 -0.37674 -0.37324 -0.34171 -0.33732 -0.33503 -0.32659 -0.00469 0.02351 0.02533 0.03425 0.06734 0.07474 0.08951 0.10398 0.11417 0.13467 0.13668 0.14686 0.15095 0.15874 0.16212 0.16761 0.18122 0.18328 0.19642 0.20901 0.21182 0.21569 0.22675 0.23211 0.24391 0.24589 0.26047 0.26545 0.26852 0.27382 0.27864 0.28413 0.28703 0.29374 0.29597 0.30375 0.30566 0.32074 0.33487 0.34374 0.35695 0.36324 0.38010 0.39169 0.41032 0.42185 0.45690 0.46402 0.48023 0.49963 0.51127 0.51776 0.52217 0.53477 0.55849 0.56073 0.57382 0.59651 0.60835 0.62062 0.63244 0.67528 0.70475 0.76219 0.90880 0.92439 0.93829 0.96542 0.98577 0.99950 1.01355 1.01976 1.03164 1.03555 1.06269 1.06937 1.08312 1.09299 1.11543 1.13116 1.16377 1.23429 1.23999 1.26320 1.28133 1.29400 1.31026 1.31818 1.32353 1.32818 1.34352 1.35577 1.36393 1.37427 1.37900 1.38532 1.40668 1.42147 1.43101 1.44059 1.45521 1.47921 1.49345 1.50316 1.52000 1.58231 1.58865 1.61473 1.61957 1.63780 1.64468 1.68057 1.70482 1.74125 1.78352 1.82378 1.84964 1.96130 1.99321 2.00261 2.01489 2.02486 2.03384 2.04462 2.07960 2.21623 2.25130 2.26654 2.28816 2.32114 2.35298 2.36975 2.39811 2.42361 2.55392 2.59347 2.63463 2.65001 2.68607 2.72103 2.74871 2.77677 2.84085 2.87591 3.08179 3.09257 3.10106 3.11140 3.13470 3.15265 3.16654 3.19024 3.22565 3.26878 3.29058 3.30539 3.31450 3.34214 3.44238 3.60461 3.67214 3.69574 3.72222 3.77027 3.78413 3.79537 3.79738 3.81037 3.82928 3.82986 3.86938 3.87526 3.89972 3.91278 3.91960 3.93774 3.95509 3.97189 4.08182 4.23981 4.25288 4.38335 4.63378 4.64588 4.98174 4.99131 5.00428 5.02881 5.08342 5.34656 5.38184 5.39434 5.45103 5.52209 5.61931 5.63662 5.65943 5.67121 5.75552 6.29184 6.30331 6.31884 6.38562 6.39582 6.42707 6.44777 6.58419 6.62433 14.54583 49.86781 49.88111 49.91155 49.91909 49.95680 66.81907 66.83064 66.83605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.552574 -0.756565 0.324501 -0.647692 0.359718 0.456861 0.312431 -0.875787 0.578209 -0.710872 0.384587 0.328298 -0.738556 0.324007 0.408110 0.995798 -0.445019 -0.434955 -0.415647 0.00000 7.3005 2.9253 -3.7741 8.7235 -68.3585 -39.7559 -54.6506 -1.4231 -16.0070 1.5534 -14.1035 14.4992 -0.3956 -1.4231 -16.0070 1.5534 36.3832 20.4702 -21.6427 21.7390 0.3757 -34.1838 9.0609 14.9968 -14.8727 -0.6141 -1197.7912 -423.6757 -324.8673 -19.2031 -108.9467 -1.3877 29.7404 -45.3491 -11.1621 -273.5451 -207.3338 -129.6350 6.4528 -57.1167 3.7556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-158 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.109784 RMSD=1.831e-09 PG=C01 [X(B1F3H10O5)] 0 -0.8836045913 1.030975034 0.6448246017 0 2.0999775095 1.2043805221 0.4919517972 0 2.733786585 0.5034467802 0.6929424949 0 -0.6860640855 0.0720242618 -2.2421972188 0 -1.0658347942 -0.3416955935 -3.0276347481 0 2.0499989366 1.2479371305 -0.4967163195 0 -0.5802196591 -0.6384506893 -1.5863390599 0 -0.2312308984 0.5248249845 1.2425507666 0 0.7267729315 0.7814014711 0.9535108293 0 -1.8016651123 1.7649817675 -0.3882855833 0 -1.5797658915 1.2397509905 -1.1876274249 0 -2.7295859666 1.5723348401 -0.199673158 0 1.7579848123 1.3776011683 -2.190842724 0 2.4129421197 0.8783695683 -2.694371938 0 0.9134193934 0.8935730481 -2.3134780129 0 -0.4887413846 -0.953457957 1.3001279831 0 -0.2649463365 -1.5332172207 0.0232627475 0 0.3976679659 -1.5064788131 2.2245164119 0 -1.8191155203 -1.1406032106 1.6766353227 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8836,1.031,.6448;2.1,1.2044,.492;2.7338,.5034,.6929;-.6861,.072,-2.2422;-1.0658,-.3417,-3.0276;2.05,1.2479,-.4967;-.5802,-.6385,-1.5863;-.2312,.5248,1.2426;.7268,.7814,.9535;-1.8017,1.765,-.3883;-1.5798,1.2398,-1.1876;-2.7296,1.5723,-.1997;1.758,1.3776,-2.1908;2.4129,.8784,-2.6944;.9134,.8936,-2.3135;-.4887,-.9535,1.3001;-.2649,-1.5332,.0233;.3977,-1.5065,2.2245;-1.8191,-1.1406,1.6766; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF15 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 495 A 441 A 441 632 495 41 41 561.6550680942 19 19 19 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) -0.0184790812 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.992524 0.000000 3.655971 0.966136 0.000000 3.048525 4.064459 4.527311 0.000000 3.924843 4.979981 5.384615 0.965558 0.000000 3.155348 0.990888 1.561128 3.451886 4.317511 0.000000 2.803055 3.859893 4.181111 0.972691 1.549587 3.415229 0.000000 1.019341 2.541599 3.015602 3.543356 4.436429 2.958370 3.078575 0.000000 1.658581 1.509185 2.042855 3.565372 4.508249 2.017856 3.189835 1.033028 0.000000 1.564902 4.038800 4.830202 2.747300 3.456255 3.887725 2.950212 2.581449 3.026689 0.000000 1.971321 4.045089 4.762922 1.809532 2.480066 3.694945 2.164649 2.869744 3.180358 0.981863 0.000000 2.100927 4.892690 5.638060 3.255583 3.798545 4.799781 3.380856 3.069049 3.728515 0.966294 1.552015 0.000000 3.890907 2.710046 3.167420 2.771379 3.410302 1.723992 3.145964 4.058620 3.362412 4.008788 3.487983 4.913346 0.000000 4.694757 3.218212 3.423070 3.233960 3.701555 2.257875 3.533765 4.755629 4.019903 4.885389 4.282825 5.757665 0.965268 0.000000 3.464062 3.061855 3.536170 1.799547 2.439950 2.172098 2.259820 3.753870 3.274238 3.440553 2.757418 4.266190 0.981129 1.547217 0.000000 2.126808 3.465672 3.588305 3.693050 4.408721 3.810511 2.905046 1.501648 2.146475 3.458963 3.491336 3.694647 4.761144 5.266060 4.293685 0.000000 2.710011 3.647873 3.686308 2.808282 3.371813 3.655704 1.868374 2.392350 2.684461 3.661829 3.299145 3.970970 4.179399 4.513577 3.569063 1.420067 0.000000 3.252039 3.639835 3.441362 4.859802 5.575271 4.209764 4.028940 2.342214 2.637833 4.729297 4.805700 5.013532 5.446446 5.826173 5.159423 1.395008 2.298976 0.000000 2.579838 4.718232 4.939582 4.255763 4.830719 5.039705 3.526191 2.341678 3.270865 3.564636 3.731940 3.421918 5.839040 6.410325 5.246487 1.395233 2.302874 2.312611 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2219,.5582,1.2423;1.0736,-2.1041,.8077;.7908,-2.7946,.194;1.6109,1.4926,-1.0074;1.8735,2.1371,-1.6767;1.848,-1.6606,.377;.7762,1.1028,-1.3198;-.7077,-.2998,.9842;-.0024,-1.05,.9015;.6225,1.8436,1.5318;1.0585,1.9382,.6572;.039,2.6092,1.6158;3.1277,-.7093,-.2786;3.5043,-1.1285,-1.0622;2.6685,.0922,-.6092;-1.6001,-.1503,-.2143;-.8191,.1315,-1.3664;-2.2791,-1.3554,-.3952;-2.474,.9087,.0338; 1.3210356 0.7839051 0.6609525 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= 441 RedAO= T EigKep= 5.46D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.113685733577 -707.129529983052 -0.015844249475 -707.145616019859 -0.016086036807 -707.145755136986 -0.000139117127 -707.145764119563 -0.000008982577 -707.145764859839 -0.000000740276 -707.145764895150 -0.000000035312 -707.145764902976 -0.000000007826 -707.145764903008 -0.000000000032 -707.145764903039 -0.000000000031 -707.145764903 10 7.047399865207e+02 -2.801630946698e+03 8.280985532916e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT977.500S Fri Apr 21 23:04:33 2023 -24.65150 -24.64698 -24.64677 -19.16485 -19.14259 -19.13878 -19.13667 -19.12833 -6.85995 -1.20422 -1.16081 -1.16031 -1.06493 -1.03411 -1.02744 -1.01783 -1.00875 -0.59051 -0.58038 -0.55613 -0.54663 -0.54240 -0.53363 -0.52577 -0.50839 -0.49741 -0.44082 -0.43076 -0.42317 -0.42002 -0.41165 -0.40771 -0.40143 -0.39017 -0.38890 -0.37598 -0.37265 -0.34167 -0.33724 -0.33512 -0.32687 -0.00519 0.02291 0.02481 0.03324 0.06546 0.07206 0.08624 0.10111 0.11179 0.13132 0.13459 0.14363 0.14890 0.15500 0.15985 0.16490 0.17798 0.17903 0.19300 0.19872 0.20577 0.21112 0.22088 0.22711 0.23004 0.23964 0.25087 0.25527 0.25689 0.26348 0.27105 0.27868 0.28197 0.28652 0.29068 0.29435 0.29817 0.30682 0.32529 0.33353 0.34767 0.35335 0.37102 0.37854 0.39317 0.41135 0.41532 0.43446 0.44814 0.44822 0.46885 0.47985 0.49769 0.50115 0.50423 0.50938 0.52575 0.53675 0.54426 0.56633 0.57027 0.58419 0.59374 0.60282 0.61601 0.61933 0.63360 0.64963 0.65241 0.67404 0.68913 0.70592 0.72496 0.73179 0.74183 0.77787 0.80617 0.81300 0.82976 0.83438 0.86043 0.87001 0.87646 0.88005 0.88415 0.89793 0.92940 0.93158 0.94191 0.96424 0.97536 0.97957 0.99786 1.01155 1.01682 1.03162 1.04703 1.05064 1.07018 1.07736 1.09359 1.10420 1.11414 1.12243 1.13897 1.14170 1.15297 1.17035 1.18349 1.19060 1.20881 1.22219 1.22813 1.23705 1.25771 1.25995 1.27471 1.28751 1.29456 1.30129 1.30675 1.32078 1.33037 1.33993 1.35092 1.35343 1.36580 1.36857 1.39123 1.40030 1.41264 1.41937 1.43059 1.43494 1.45108 1.47132 1.50743 1.51330 1.53734 1.54537 1.55221 1.56227 1.56752 1.59806 1.60024 1.61139 1.62356 1.63972 1.64858 1.65377 1.67965 1.70990 1.72166 1.75582 1.76973 1.78284 1.79261 1.81401 1.85935 1.86834 1.89472 1.91939 1.99351 2.01667 2.05745 2.08522 2.10298 2.15002 2.18909 2.21287 2.25115 2.27409 2.28425 2.31399 2.36327 2.39800 2.52921 2.55257 2.59668 2.63958 2.68111 2.70651 2.75506 2.75828 2.77471 2.80294 2.81132 2.82444 2.84103 2.85317 2.93587 2.98810 3.03878 3.10968 3.11747 3.15473 3.17173 3.20907 3.25407 3.26476 3.28209 3.30437 3.31328 3.33939 3.36320 3.37921 3.39756 3.42759 3.43658 3.45062 3.47074 3.48120 3.49607 3.51404 3.52406 3.54390 3.57395 3.61150 3.65790 3.67149 3.74357 3.76112 3.79443 3.83375 3.86294 4.00743 4.03101 4.04422 4.04944 4.08527 4.12671 4.14771 4.16294 4.19098 4.20261 4.24946 4.31039 4.34036 4.35142 4.40263 4.42755 4.61415 4.62263 4.62794 4.64039 4.64203 4.64487 4.65257 4.66641 4.67272 4.70257 4.72077 4.74227 4.75440 4.76941 4.79393 4.80871 4.82762 4.84373 4.85387 4.88293 4.88899 4.94170 4.94785 4.95911 4.99361 5.02596 5.04794 5.05561 5.09632 5.11920 5.13719 5.14527 5.17730 5.19521 5.21110 5.21969 5.24473 5.26806 5.27408 5.28473 5.30826 5.31664 5.34190 5.36417 5.38070 5.40087 5.42063 5.42962 5.44356 5.46251 5.47739 5.53788 5.55885 5.58046 5.58458 5.61038 5.62857 5.64551 5.66011 5.69317 5.70617 5.73033 5.74683 5.77890 5.79313 5.82468 5.88374 5.89188 5.92416 6.07649 6.35772 6.38732 6.44605 6.46735 6.50479 6.57058 6.64032 6.64416 6.64682 6.64896 6.67544 6.70590 6.73256 6.74245 6.74797 6.78705 6.86566 6.89793 6.91449 6.93853 6.94879 6.96670 6.98254 7.00548 7.00940 7.02339 7.03551 7.06799 7.12374 7.15770 7.16516 7.21578 7.34101 7.35771 7.39475 7.42546 7.43058 7.64571 8.02310 8.03279 14.36553 14.38826 14.39613 14.40136 14.40671 14.41794 14.42111 14.42751 14.44155 14.45006 14.45645 14.46764 14.49682 14.51503 14.57429 14.66458 14.67185 14.68222 14.69362 14.77655 14.95018 15.03807 15.05374 15.06597 15.06986 15.97788 19.31736 19.33305 19.35001 19.35462 19.36747 19.37430 19.38444 19.40252 19.44026 19.44641 19.46719 19.54551 19.57539 19.60179 19.62155 50.00174 50.01432 50.03408 50.04451 50.10277 66.98261 67.06296 67.07176 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.614015 -0.807993 0.290381 -0.656479 0.317600 0.517853 0.352378 -1.070470 0.669112 -0.754598 0.434560 0.288220 -0.787103 0.296980 0.469630 1.239050 -0.509408 -0.455185 -0.448543 -0.00000 7.3386 2.8318 -3.4727 8.5985 -67.5990 -39.7406 -54.0803 -1.3551 -15.3920 1.4392 -13.7924 14.0660 -0.2736 -1.3551 -15.3920 1.4392 37.2874 19.6481 -20.3509 21.5736 0.3555 -32.7531 9.0839 14.6772 -14.1560 -0.8391 -1188.1627 -425.5757 -321.9739 -19.7895 -104.5274 -1.1308 28.1975 -43.2562 -10.6280 -272.3460 -206.5710 -128.2696 5.8634 -55.9936 3.6675 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-158 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF15water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1457649 RMSD=2.741e-09 Dipole=0.2665928,0.3454152,-3.3546396 Quadrupole=9.8258355,-12.7866199,2.9607844,-5.2682727,2.2571926,8.5520712 PG=C01 [X(B1F3H10O5)] 0 -0.8836045913 1.030975034 0.6448246017 0 2.0999775095 1.2043805221 0.4919517972 0 2.733786585 0.5034467802 0.6929424949 0 -0.6860640855 0.0720242618 -2.2421972188 0 -1.0658347942 -0.3416955935 -3.0276347481 0 2.0499989366 1.2479371305 -0.4967163195 0 -0.5802196591 -0.6384506893 -1.5863390599 0 -0.2312308984 0.5248249845 1.2425507666 0 0.7267729315 0.7814014711 0.9535108293 0 -1.8016651123 1.7649817675 -0.3882855833 0 -1.5797658915 1.2397509905 -1.1876274249 0 -2.7295859666 1.5723348401 -0.199673158 0 1.7579848123 1.3776011683 -2.190842724 0 2.4129421197 0.8783695683 -2.694371938 0 0.9134193934 0.8935730481 -2.3134780129 0 -0.4887413846 -0.953457957 1.3001279831 0 -0.2649463365 -1.5332172207 0.0232627475 0 0.3976679659 -1.5064788131 2.2245164119 0 -1.8191155203 -1.1406032106 1.6766353227