Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF26 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.219,1.6381,.7742;1.9149,.9028,1.0185;1.2582,1.7678,-.2814;2.7754,-.7475,.3903;.7969,-1.6227,2.63;.5046,-2.4701,2.2877;-.9335,.3309,1.3916;.3261,1.2376,1.015;.0857,-1.0064,2.3942;-1.581,.7657,1.9544;2.7263,-.3139,1.2543;2.1553,-.8917,1.8132;-1.0552,1.7555,-2.7598;-1.5337,2.5826,-2.8406;-1.5468,1.2266,-2.1111;1.3667,1.7741,-1.6844;1.7057,.8911,-1.907;.4872,1.8473,-2.1353;1.8983,-1.0158,-1.4715;.9893,-1.1531,-1.1579;2.0606,-1.6867,-2.1372;-1.6006,-.4221,.3042;-2.1744,.4744,-.6214;-.5852,-1.1552,-.3507;-2.5586,-1.267,.8043; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071784/Gau-28784.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071784/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF26/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF26 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 15 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 18 23 17 18 20 21 24 23 24 25 1.0414 1.0643 1.0078 1.4813 1.4072 0.9679 0.9596 0.9701 1.7455 1.5971 0.9618 1.4813 0.986 0.959 0.9707 1.6665 1.7829 0.9717 0.9911 0.9713 0.959 1.7694 1.4106 1.4132 1.3717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 9 8 8 10 2 2 4 5 14 14 15 3 3 17 20 7 7 7 23 23 24 15 20 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 22 22 22 22 22 22 23 24 3 8 8 9 12 12 10 22 22 4 12 12 11 15 18 18 17 18 18 21 23 24 25 24 25 25 22 22 107.1071 104.802 108.5434 104.5404 116.1004 100.9981 114.3429 118.0797 110.8718 104.6939 104.7388 105.8337 164.0064 105.8735 116.481 104.3763 104.5504 112.6754 105.8106 106.4861 109.9859 106.2765 111.0958 108.5353 110.2767 110.5659 132.3136 148.2264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 1 13 13 19 1 1 1 13 13 19 2 3 8 15 18 20 2 3 8 15 18 20 11 16 7 23 16 24 11 16 7 23 16 24 9 4 12 1 6 1 9 4 12 1 6 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.3732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.0659 169.3536 166.002 171.1208 168.8277 171.6662 178.298 183.7021 174.8902 178.6078 182.3001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 8 8 8 10 10 10 2 4 14 14 15 15 14 18 21 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 7 7 7 7 7 7 11 11 13 13 13 13 13 13 19 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 9 12 12 22 22 22 22 22 22 12 12 16 16 16 16 23 23 24 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 12 11 11 23 24 25 23 24 25 5 5 3 17 3 17 22 22 22 15 15 15 20 20 20 130.2626 -93.1939 -118.3414 18.202 -19.9802 -129.4175 92.5869 -16.8505 24.492 137.6842 -86.3311 26.8611 -120.8915 106.1411 -6.1934 -64.6064 52.6885 173.0118 70.0956 -172.6095 -52.2862 18.7335 -91.585 82.1681 -167.1634 -33.2389 77.4296 -149.5216 -29.7556 -154.7497 90.8438 -25.0362 -146.2913 -52.9211 65.3362 -173.5868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 821.2396174789 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.38D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 68 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00102 0.00173 0.00234 0.00442 0.00504 0.00606 0.00723 0.00816 0.01024 0.01285 0.01380 0.01870 0.01964 0.02176 0.02459 0.02548 0.02803 0.03308 0.03595 0.03961 0.04738 0.05199 0.05281 0.05894 0.06518 0.06700 0.07042 0.07186 0.07907 0.08366 0.08690 0.08728 0.09643 0.10033 0.10350 0.11203 0.11654 0.12359 0.12853 0.13425 0.14047 0.15474 0.16010 0.16868 0.17643 0.20056 0.23824 0.29514 0.36861 0.39335 0.41251 0.42829 0.44793 0.48138 0.49428 0.50476 0.51968 0.52426 0.53445 0.54008 0.54231 0.55001 0.55495 0.55789 0.56005 0.75988 1.68221 2.96969 -7.81072206e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.96526 1.98071 1.91070 2.83288 2.77014 1.83925 1.81838 1.84289 3.37705 3.00942 1.81972 2.80602 1.85923 1.81626 1.84196 3.25523 3.38741 1.83835 1.86421 1.84291 1.81843 3.31106 2.67889 2.69801 2.61316 1.85127 1.83069 1.88153 1.83839 2.18686 1.81019 2.05744 2.03946 1.93648 1.82333 1.82768 1.85269 2.78632 1.86307 2.20827 1.96343 1.83484 1.92134 1.84942 1.86794 1.92005 1.84363 1.93610 1.89112 1.93972 1.93040 2.01787 2.93752 3.04252 3.02266 2.96056 2.94788 2.96188 2.72907 2.99525 3.10161 3.19878 3.12547 3.15255 3.09684 2.35189 -1.50026 -2.00845 0.42258 -0.34060 -2.25694 1.60590 -0.31044 0.35061 2.31425 -1.57082 0.39282 -2.32355 2.26874 0.16708 -1.48997 0.54746 2.63983 0.93671 2.97413 -1.21667 0.15704 -1.76602 1.79855 -2.56170 -0.51432 1.40861 -2.87527 -0.43186 2.87987 1.61016 -0.39735 -2.52177 0.23551 2.29244 -1.86061 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00012 0.00003 0.00005 -0.00035 -0.00010 -0.00000 0.00001 -0.00001 -0.00079 -0.00028 -0.00000 -0.00013 0.00006 -0.00001 0.00003 0.00015 -0.00068 0.00001 -0.00001 0.00001 0.00000 -0.00040 0.00026 -0.00006 -0.00008 -0.00002 0.00001 -0.00004 -0.00006 0.00007 0.00009 -0.00021 0.00029 0.00007 0.00004 -0.00030 0.00001 0.00055 -0.00002 0.00040 -0.00024 -0.00004 -0.00009 0.00004 -0.00001 -0.00006 0.00008 0.00008 -0.00005 -0.00007 0.00003 0.00026 0.00015 -0.00012 -0.00002 0.00006 0.00056 -0.00005 0.00047 0.00011 -0.00008 -0.00003 0.00010 -0.00002 0.00032 0.00036 0.00058 0.00035 0.00057 -0.00004 0.00003 -0.00008 -0.00000 0.00010 0.00007 0.00013 0.00010 -0.00010 0.00069 0.00064 -0.00005 -0.00009 0.00003 0.00004 -0.00000 0.00012 -0.00074 -0.00067 -0.00027 -0.00035 -0.00037 -0.00044 0.00032 0.00083 0.00206 -0.00105 -0.00108 -0.00104 -0.00407 -0.00412 -0.00422 -0.00007 -0.00010 -0.00003 0.00015 0.00024 0.00001 -0.00000 0.00001 0.00067 0.00013 -0.00000 0.00007 -0.00004 0.00001 -0.00001 -0.00021 0.00031 -0.00001 0.00001 -0.00001 0.00000 0.00031 -0.00015 0.00006 0.00003 0.00004 -0.00003 0.00005 -0.00000 -0.00034 -0.00020 0.00001 -0.00020 0.00002 -0.00006 0.00018 0.00004 -0.00030 -0.00003 -0.00011 0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00006 -0.00006 -0.00004 0.00003 0.00005 -0.00004 0.00007 0.00038 0.00017 -0.00010 -0.00008 -0.00020 0.00006 -0.00072 -0.00006 0.00004 0.00003 -0.00001 0.00012 0.00009 0.00025 0.00004 0.00028 0.00006 0.00006 -0.00003 0.00012 0.00003 -0.00014 -0.00013 -0.00012 -0.00012 0.00054 -0.00021 0.00023 -0.00005 -0.00001 -0.00013 -0.00024 -0.00021 -0.00032 -0.00020 -0.00023 -0.00029 -0.00028 -0.00014 -0.00013 0.00036 0.00016 0.00024 0.00017 0.00019 0.00019 -0.00001 0.00005 0.00011 0.00005 -0.00007 0.00002 -0.00020 0.00014 0.00000 0.00001 -0.00000 -0.00011 -0.00016 -0.00001 -0.00007 0.00002 0.00000 0.00002 -0.00006 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00009 0.00011 0.00000 -0.00005 0.00002 -0.00002 0.00000 -0.00006 -0.00027 -0.00012 -0.00020 0.00009 0.00010 -0.00001 -0.00013 0.00005 0.00025 -0.00005 0.00030 -0.00018 -0.00005 -0.00009 0.00006 0.00000 -0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00033 0.00053 0.00005 -0.00013 -0.00002 0.00035 0.00001 -0.00025 0.00005 -0.00004 0.00000 0.00009 0.00010 0.00041 0.00061 0.00061 0.00063 0.00063 0.00002 0.00000 0.00004 0.00002 -0.00004 -0.00006 0.00001 -0.00001 0.00043 0.00048 0.00087 -0.00010 -0.00011 -0.00010 -0.00020 -0.00021 -0.00020 -0.00094 -0.00089 -0.00056 -0.00063 -0.00050 -0.00057 0.00068 0.00099 0.00230 -0.00089 -0.00089 -0.00085 -0.00407 -0.00408 -0.00411 1.96530 1.98064 1.91072 2.83268 2.77028 1.83926 1.81840 1.84289 3.37694 3.00926 1.81971 2.80595 1.85925 1.81626 1.84198 3.25517 3.38704 1.83835 1.86421 1.84291 1.81844 3.31097 2.67900 2.69801 2.61311 1.85129 1.83067 1.88153 1.83833 2.18659 1.81007 2.05723 2.03955 1.93658 1.82331 1.82755 1.85274 2.78657 1.86302 2.20857 1.96325 1.83479 1.92124 1.84948 1.86795 1.92005 1.84364 1.93613 1.89111 1.93971 1.93038 2.01820 2.93805 3.04258 3.02253 2.96054 2.94823 2.96188 2.72882 2.99530 3.10157 3.19879 3.12557 3.15265 3.09725 2.35250 -1.49965 -2.00783 0.42321 -0.34058 -2.25693 1.60594 -0.31042 0.35057 2.31420 -1.57082 0.39281 -2.32312 2.26922 0.16795 -1.49006 0.54735 2.63973 0.93651 2.97392 -1.21688 0.15610 -1.76692 1.79799 -2.56233 -0.51483 1.40805 -2.87459 -0.43087 2.88218 1.60927 -0.39824 -2.52262 0.23144 2.28836 -1.86472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.001332 0.000456 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.439751e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 15 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 18 23 17 18 20 21 24 23 24 25 1.04 1.0481 1.0111 1.4991 1.4659 0.9733 0.9622 0.9752 1.7871 1.5925 0.963 1.4849 0.9839 0.9611 0.9747 1.7226 1.7925 0.9728 0.9865 0.9752 0.9623 1.7521 1.4176 1.4277 1.3828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 9 8 8 10 2 2 4 5 14 14 15 3 3 17 20 7 7 7 23 23 24 15 20 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 22 22 22 22 22 22 23 24 3 8 8 9 12 12 10 22 22 4 12 12 11 15 18 18 17 18 18 21 23 24 25 24 25 25 22 22 106.0698 104.8906 107.8036 105.3321 125.2977 103.7161 117.8824 116.8524 110.952 104.4689 104.7182 106.1516 159.6445 106.746 126.5247 112.4964 105.1286 110.0844 105.9642 107.0252 110.0107 105.632 110.9303 108.3533 111.138 110.6037 115.6153 168.3074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 13 13 19 1 1 1 13 13 2 3 8 15 18 20 2 3 8 15 18 11 16 7 23 16 24 11 16 7 23 16 9 4 12 1 6 1 9 4 12 1 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.3236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.1855 169.6274 168.9011 169.7031 156.3642 171.6152 177.7091 183.2767 179.0765 180.6277 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 8 8 8 10 10 10 2 4 14 14 15 15 14 18 21 7 24 25 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 7 7 7 7 7 7 11 11 13 13 13 13 13 13 19 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 9 12 12 22 22 22 22 22 22 12 12 16 16 16 16 23 23 24 23 23 23 24 24 10 22 10 22 4 12 4 12 17 18 17 18 12 11 11 23 24 25 23 24 25 5 5 3 17 3 17 22 22 22 15 15 15 20 20 134.7535 -85.9585 -115.0758 24.2122 -19.5148 -129.3129 92.0112 -17.7869 20.0884 132.597 -90.0016 22.507 -133.1299 129.9894 9.573 -85.3689 31.3669 151.2513 53.6695 170.4054 -69.7103 8.9976 -101.1856 103.0492 -146.7746 -29.4686 80.7077 -164.7406 -24.744 165.0047 92.2551 -22.7663 -144.4866 13.4939 131.3471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0269078105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.219,1.6381,.7742;1.915,.9028,1.0185;1.2582,1.7678,-.2814;2.7754,-.7475,.3904;.7969,-1.6227,2.63;.5046,-2.4701,2.2877;-.9335,.3309,1.3916;.3261,1.2376,1.015;.0857,-1.0064,2.3942;-1.581,.7657,1.9544;2.7263,-.3139,1.2543;2.1553,-.8917,1.8132;-1.0552,1.7555,-2.7598;-1.5337,2.5826,-2.8406;-1.5468,1.2266,-2.1111;1.3667,1.7741,-1.6844;1.7057,.8911,-1.907;.4872,1.8473,-2.1353;1.8983,-1.0158,-1.4715;.9894,-1.1531,-1.1579;2.0607,-1.6867,-2.1373;-1.6006,-.4221,.3042;-2.1744,.4744,-.6214;-.5852,-1.1552,-.3507;-2.5586,-1.267,.8043; 0.000000 1.041445 0.000000 1.064268 1.693916 0.000000 2.874154 1.964302 3.013368 0.000000 3.775490 3.197622 4.492689 3.113910 0.000000 4.436013 3.869935 5.012813 3.423997 0.959594 0.000000 2.592951 2.929180 3.109209 3.990211 2.888640 3.273673 0.000000 1.007788 1.623737 1.682408 3.214059 3.318269 3.924156 1.597090 0.000000 3.301821 2.980550 4.028637 3.364071 0.970086 1.526208 1.957684 2.644935 0.000000 3.161320 3.621642 3.750186 4.869771 3.437289 3.864151 0.961837 2.177662 2.472212 0.000000 2.512462 1.481282 2.974466 0.967940 2.706969 3.263852 3.718689 2.867968 2.958253 4.495341 0.000000 2.890643 1.977251 3.502192 1.558807 1.745479 2.332657 3.348633 2.918401 2.152634 4.089843 0.985989 0.000000 4.204191 4.881019 3.390337 5.555385 6.625085 6.765048 4.390696 4.052833 5.957660 4.845640 5.890263 6.182829 0.000000 4.640804 5.441334 3.874066 6.332315 7.283107 7.482293 4.831362 4.487096 6.550375 5.127960 6.580757 6.880278 0.959018 0.000000 4.017962 4.677894 3.392428 5.369923 6.007378 6.101071 3.666995 3.644216 5.286687 4.091690 5.653165 5.795927 0.970706 1.539879 0.000000 2.466785 2.892288 1.407205 3.556378 5.520556 5.876576 4.103109 2.942344 5.099731 4.790274 3.852849 4.467856 2.649991 3.225393 2.995058 0.000000 2.825511 2.932950 1.900378 3.017813 5.265826 5.507779 4.261429 3.249815 4.972438 5.072330 3.533771 4.149742 3.016127 3.771866 3.276135 0.971682 0.000000 3.007460 3.588476 2.009441 4.283487 5.902913 6.180869 4.093499 3.212818 5.368551 4.708828 4.601537 5.086808 1.666507 2.263238 2.126693 0.991108 1.565643 0.000000 3.542286 3.143480 3.094330 2.075584 4.289960 4.264849 4.246175 3.705745 4.269593 5.197733 2.934050 3.297130 4.250015 5.157700 4.160043 2.848089 1.965469 3.260227 0.000000 3.402340 3.133621 3.061379 2.398228 3.821670 3.720377 3.521216 3.297953 3.668124 4.469301 3.088636 3.202333 3.899485 4.811759 3.606029 2.998002 2.291946 3.195246 0.971281 0.000000 4.498794 4.084778 4.002776 2.789591 4.932304 4.755497 5.048592 4.636500 4.989712 6.001492 3.718945 4.030778 4.684529 5.625101 4.637010 3.558676 2.612343 3.868466 0.958993 1.546517 0.000000 3.523582 3.824219 3.648481 4.388959 3.549425 3.544072 1.481342 2.640505 2.748321 2.033411 4.431274 4.074849 3.798363 4.350044 2.924837 4.193189 4.188736 3.931935 3.968342 3.062611 4.578698 0.000000 3.849352 4.426710 3.683942 5.197867 4.878275 4.930521 2.369055 3.084333 4.049062 2.659329 5.306274 5.151699 2.732540 3.127333 1.782944 3.919049 4.108754 3.355725 4.419304 3.598018 4.990386 1.410566 0.000000 3.510394 3.515761 3.456424 3.465434 3.318587 3.142884 2.316269 2.901917 2.829618 3.161502 3.774870 3.501747 3.807455 4.590284 3.113920 3.764244 3.443496 3.653711 2.728259 1.769386 3.236489 1.413235 2.292232 0.000000 4.765565 4.976578 4.995653 5.375242 3.836512 3.609896 2.353461 3.826085 3.096474 2.531871 5.388939 4.835246 4.909016 5.399560 3.967501 5.554271 5.494801 5.255151 5.010633 4.055994 5.492409 1.371733 2.283081 2.289295 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3149,-1.3173,-1.665;1.1408,-1.6716,-1.1386;-.5523,-1.7021,-1.1827;1.7983,-2.1749,.6426;3.1659,.5406,-.0296;3.1928,.946,.8397;.5614,1.1993,-1.0913;.3366,-.3181,-1.5359;2.3981,.945,-.4633;.5276,1.8333,-1.8138;2.2397,-1.9972,-.2003;2.724,-1.1473,-.0764;-3.4026,-.3216,.0273;-4.0585,-.1433,-.6492;-2.8403,.4686,.0668;-1.6016,-2.2181,-.3998;-1.2105,-2.343,.4808;-2.3413,-1.5698,-.2773;.1287,-1.8497,1.8321;.0732,-.8888,1.7016;.0018,-2.0047,2.77;-.1871,1.6994,.0851;-1.5712,1.6951,-.1866;.0677,.787,1.1339;.2251,2.9607,.4329; 0.7049354 0.6707717 0.4470357 -24.65506 -24.64726 -24.63086 -19.18421 -19.16828 -19.15348 -19.15204 -19.15035 -19.14790 -19.14705 -6.85814 -1.20635 -1.16495 -1.15383 -1.09466 -1.05958 -1.05297 -1.04644 -1.03662 -1.03419 -1.02487 -0.59909 -0.59679 -0.58559 -0.57964 -0.56960 -0.56643 -0.56462 -0.55448 -0.53326 -0.50912 -0.50368 -0.46693 -0.44882 -0.44285 -0.43525 -0.42509 -0.42417 -0.41781 -0.41243 -0.40507 -0.39393 -0.39197 -0.37038 -0.36805 -0.36434 -0.35347 -0.35110 -0.34571 -0.34156 -0.33802 -0.02513 0.00017 0.00426 0.03124 0.04041 0.06514 0.07170 0.07569 0.09216 0.09735 0.10084 0.11288 0.12327 0.12703 0.13338 0.13655 0.14622 0.14986 0.15566 0.16658 0.17447 0.17731 0.18196 0.18862 0.19576 0.20610 0.20925 0.21733 0.21960 0.22888 0.23208 0.23761 0.24190 0.25148 0.25533 0.26079 0.26497 0.27366 0.27933 0.28352 0.29209 0.29848 0.29936 0.30494 0.30626 0.31679 0.32004 0.33395 0.34325 0.36374 0.37497 0.38269 0.38609 0.39414 0.41535 0.43567 0.44623 0.46125 0.46953 0.47446 0.49079 0.49781 0.50077 0.50920 0.52441 0.52981 0.54981 0.55468 0.56466 0.57201 0.58448 0.58975 0.59357 0.61226 0.61597 0.63462 0.64487 0.65472 0.66381 0.76318 0.90567 0.91152 0.93829 0.94424 0.95742 0.95978 0.97023 0.98660 0.99200 0.99787 1.00305 1.01138 1.01792 1.03453 1.03786 1.04674 1.06797 1.07334 1.08652 1.11235 1.13168 1.14442 1.17793 1.20332 1.23675 1.24091 1.25400 1.26411 1.28090 1.29981 1.31562 1.33048 1.33411 1.33536 1.35164 1.36442 1.37832 1.38566 1.39145 1.40537 1.40952 1.42313 1.43728 1.44036 1.45329 1.45742 1.46576 1.48205 1.49596 1.49981 1.53154 1.54313 1.54985 1.56658 1.57356 1.57645 1.59638 1.63399 1.65275 1.67401 1.68630 1.70185 1.71975 1.72650 1.74372 1.75403 1.78942 1.84163 1.84599 1.95279 1.99207 2.00130 2.01845 2.02379 2.07500 2.09145 2.10684 2.12848 2.15708 2.19265 2.24107 2.27217 2.27759 2.30890 2.35553 2.35908 2.37864 2.38965 2.41972 2.45365 2.48286 2.53803 2.54620 2.61597 2.64061 2.64383 2.66984 2.69099 2.72256 2.72708 2.76153 2.79716 2.84006 2.92907 3.05042 3.07330 3.08226 3.09732 3.10552 3.11464 3.12411 3.13966 3.14523 3.17278 3.17828 3.20297 3.22066 3.28361 3.28707 3.29134 3.30310 3.31081 3.32555 3.33681 3.49385 3.51838 3.64251 3.67430 3.68732 3.70282 3.73258 3.78353 3.79543 3.80501 3.81852 3.83558 3.84210 3.85239 3.86768 3.87272 3.88654 3.89441 3.90071 3.91317 3.92064 3.93094 3.97243 3.98543 4.10138 4.24768 4.27356 4.38418 4.66070 4.69779 4.94730 4.95993 4.97604 4.99316 5.00021 5.08482 5.15828 5.29660 5.31517 5.36797 5.38645 5.40024 5.44076 5.54425 5.62725 5.64283 5.65339 5.67119 5.68204 5.71811 5.81783 6.30678 6.34934 6.36101 6.39331 6.42129 6.46182 6.48595 6.65894 6.69762 14.58326 49.85914 49.87029 49.88254 49.88567 49.91186 49.94476 49.95685 66.83309 66.83793 66.85627 1-A. -0.9384 -1.6435 0.6551 2.0027 -67.5875 -80.2805 -57.5710 2.7619 7.9855 -11.6824 0.8922 -11.8008 10.9087 2.7619 7.9855 -11.6824 -58.2033 -7.6861 27.0106 2.3009 20.0782 -3.2011 2.4094 -1.4454 6.6950 -0.1525 -1290.3440 -1313.1254 -336.8602 4.7917 162.2476 5.7500 -71.7710 5.3596 -80.1705 -463.7324 -269.1914 -226.2425 8.8147 -3.6369 8.7284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2907,1.6199,.7998;1.9403,.8357,1.0107;1.3298,1.7578,-.2385;2.7129,-.8433,.298;.6624,-1.5642,2.6103;.2674,-2.4384,2.5347;-.9406,.4372,1.3862;.3722,1.2655,1.0302;-.0311,-.9421,2.3218;-1.6191,.873,1.9125;2.7041,-.4425,1.1849;2.1191,-1.0101,1.7359;-1.1388,1.7203,-2.5613;-1.6816,2.433,-2.9093;-1.6821,1.2491,-1.9034;1.419,1.771,-1.7016;1.7636,.8938,-1.9429;.5163,1.8257,-2.0956;2.0153,-1.0194,-1.5175;1.0762,-1.1492,-1.2889;2.2459,-1.6992,-2.1583;-1.5485,-.3597,.2907;-2.4197,.4547,-.4758;-.4606,-.762,-.5418;-2.2116,-1.4645,.7928; 0.000000 1.039969 0.000000 1.048146 1.668415 0.000000 2.888215 1.980829 2.994419 0.000000 3.716320 3.154523 4.426842 3.173516 0.000000 4.530619 3.980000 5.140771 3.678012 0.962247 0.000000 2.592498 2.932443 3.088429 4.021448 2.841400 3.323765 0.000000 1.011100 1.626125 1.664032 3.234560 3.253979 3.999195 1.592515 0.000000 3.259972 2.960702 3.961942 3.411036 0.975217 1.540526 1.898738 2.589338 0.000000 3.203558 3.672069 3.755780 4.931416 3.410595 3.861540 0.962953 2.213076 2.446261 0.000000 2.529692 1.499095 2.959044 0.973291 2.731011 3.426776 3.754701 2.894657 3.003846 4.577090 0.000000 2.911957 1.991160 3.490374 1.564622 1.787060 2.471184 3.402747 2.954393 2.229595 4.189462 0.983863 0.000000 4.148439 4.798210 3.389844 5.439048 6.385732 6.726162 4.155548 3.922828 5.671035 4.578597 5.786117 6.044416 0.000000 4.822184 5.571059 4.081435 6.350830 7.206829 7.560871 4.794182 4.593559 6.440582 5.068297 6.653222 6.919450 0.961124 0.000000 4.035121 4.667409 3.478858 5.342297 5.812430 6.090519 3.468506 3.581350 5.037834 3.834898 5.624689 5.726896 0.974721 1.553607 0.000000 2.509254 2.916033 1.465894 3.536517 5.503503 6.082058 4.108702 2.968855 5.064768 4.806091 3.857804 4.476730 2.698932 3.392783 3.151224 0.000000 2.876290 2.959426 1.959482 2.990011 5.290149 5.778459 4.313205 3.303512 4.977852 5.129018 3.528887 4.157477 3.080473 3.895197 3.464158 0.972814 0.000000 3.004202 3.557665 2.028599 4.204486 5.801532 6.299490 4.021584 3.178810 5.241544 4.640270 4.548887 5.029006 1.722593 2.421123 2.280855 0.986496 1.564428 0.000000 3.586235 3.136693 3.133536 1.952877 4.377879 4.635601 4.392126 3.796278 4.351332 5.343715 2.847836 3.255064 4.306276 5.246323 4.354965 2.859375 1.976073 3.267411 0.000000 3.475178 3.158287 3.101430 2.300179 3.942990 4.115326 3.706828 3.421253 3.782375 4.647919 3.044531 3.202572 3.841790 4.802482 3.706411 2.969133 2.252617 3.132795 0.975224 0.000000 4.547496 4.069641 4.059117 2.642808 5.026478 5.146371 5.223207 4.739976 5.082282 6.174649 3.600917 3.956773 4.828199 5.750188 4.917953 3.596515 2.646325 3.926899 0.962274 1.557743 0.000000 3.498434 3.757557 3.612330 4.288816 3.423367 3.557259 1.484880 2.622444 2.601432 2.038321 4.346368 3.995386 3.553620 4.249382 2.723968 4.161213 4.186907 3.838446 4.050410 3.163494 4.710589 0.000000 4.092875 4.622157 3.976605 5.350437 4.806126 4.965206 2.378049 3.274103 3.934876 2.553379 5.460356 5.257156 2.755344 3.221928 1.792539 4.239252 4.454765 3.622616 4.788261 3.931272 5.407201 1.417610 0.000000 3.246618 3.275267 3.106045 3.283808 3.440958 3.578393 2.320725 2.697334 2.901253 3.168418 3.619230 3.450276 3.271133 4.159862 2.718528 3.360762 3.106776 3.172530 2.673695 1.752136 3.288896 1.427724 2.307077 0.000000 4.666800 4.751429 4.897773 4.988117 3.401900 3.182477 2.363071 3.766283 2.713956 2.658693 5.036022 4.455394 4.747981 5.401557 3.861713 5.465481 5.370932 5.158366 4.837539 3.904096 5.350955 1.382825 2.309903 2.310869 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4853,-1.222,-1.7157;1.3314,-1.4641,-1.1616;-.3149,-1.7182,-1.2552;1.9849,-1.9207,.6517;2.9732,1.0041,-.083;3.1278,1.5751,.676;.3426,1.2962,-1.1163;.3567,-.2293,-1.5732;2.1244,1.3009,-.4604;.181,1.9663,-1.7888;2.4387,-1.6726,-.1728;2.8105,-.7744,-.0209;-3.2284,-.5165,-.0068;-4.0871,-.401,-.4226;-2.8027,.3603,.0069;-1.3408,-2.3929,-.4545;-.9337,-2.5272,.4187;-2.1068,-1.789,-.3069;.3954,-2.0021,1.7835;.1503,-1.0592,1.7394;.3624,-2.2588,2.7103;-.3881,1.6144,.1365;-1.7639,1.8136,-.1415;-.2593,.4565,.9618;.1596,2.7202,.7606; 0.7140450 0.6864952 0.4588336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.32D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -3.69207862e-01 -6.46591042e-01 2.57746908e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001301619 0.001624011 0.000783855 -0.001443730 0.001603448 -0.000736054 -0.000079375 -0.000251211 0.002614871 0.000101192 -0.001731103 -0.003023196 0.003378628 0.000752348 0.001518468 -0.001225949 -0.003574992 -0.000308264 0.003242997 0.001080471 0.003285500 -0.001156724 -0.000959400 -0.000157797 -0.004027596 0.003036983 -0.002265947 -0.001699617 0.000027183 0.000208036 0.001794858 0.000735777 0.001365573 0.000362387 -0.001252043 0.000488931 0.003088829 -0.000008555 -0.001440318 -0.002295520 0.002454444 -0.001295076 -0.003177015 -0.002229873 0.003215139 0.001161538 0.000940487 -0.001330565 0.000972335 -0.002183801 -0.000798321 0.000379559 0.000136463 -0.001020290 0.003170202 0.004579728 0.002208891 -0.004714614 -0.001523297 0.001299099 0.000939165 -0.002379605 -0.002190837 -0.001125158 0.001079848 0.003160453 -0.002473112 0.006037827 -0.005620241 0.008910899 -0.003443021 -0.004053955 -0.005385799 -0.004552115 0.004092045 0.008910899 0.002631806 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032037196303 -860.032038004249 -0.000000807946 -860.032038002209 0.000000002039 -860.032038015369 -0.000000013159 -860.032038015432 -0.000000000064 -860.032038015490 -0.000000000057 -860.032038015 6 8.574109851949e+02 -3.691603982080e+03 1.148444126780e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34316.300S Mon Apr 24 21:44:00 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.626704 0.408067 0.475152 0.326710 -0.590002 0.267241 -0.844726 0.437061 0.326205 0.293488 -0.647245 0.410367 -0.629902 0.278862 0.332065 -0.703656 0.335368 0.446133 -0.663256 0.309963 0.315642 0.957110 -0.420037 -0.448339 -0.345565 -0.00000 -24.65460 -24.64860 -24.63445 -19.18928 -19.16887 -19.14919 -19.14665 -19.14665 -19.14560 -19.14128 -6.86355 -1.20387 -1.16357 -1.15481 -1.09715 -1.05825 -1.04364 -1.03794 -1.03328 -1.02841 -1.02179 -0.60241 -0.59619 -0.58536 -0.57673 -0.56376 -0.56205 -0.55886 -0.54916 -0.53184 -0.50503 -0.50364 -0.46369 -0.44773 -0.44097 -0.43267 -0.42707 -0.41963 -0.41470 -0.40857 -0.40027 -0.39216 -0.39131 -0.37198 -0.37087 -0.36316 -0.34781 -0.34664 -0.34255 -0.33999 -0.33330 -0.02246 -0.00004 0.00682 0.03212 0.04158 0.06857 0.07386 0.07592 0.09424 0.09806 0.10171 0.11429 0.12926 0.13129 0.13732 0.14211 0.14871 0.15361 0.15669 0.16620 0.17532 0.17957 0.18305 0.19366 0.20106 0.21540 0.21649 0.21849 0.21996 0.22508 0.22943 0.24028 0.24250 0.25192 0.25765 0.25946 0.26514 0.26922 0.27388 0.27761 0.29037 0.29335 0.29467 0.30968 0.31098 0.31770 0.32883 0.33773 0.34548 0.34938 0.36794 0.38580 0.38887 0.40011 0.42167 0.43367 0.45239 0.46606 0.47377 0.47618 0.48958 0.49511 0.50914 0.51939 0.53351 0.53566 0.54593 0.55754 0.56218 0.57603 0.58561 0.59540 0.59950 0.61221 0.61707 0.63136 0.64295 0.66487 0.67587 0.76916 0.91071 0.91427 0.94007 0.94567 0.95275 0.96574 0.96669 0.98258 0.99849 1.00127 1.01192 1.01693 1.02702 1.03079 1.03605 1.04637 1.06303 1.07909 1.09351 1.11212 1.11675 1.14038 1.17948 1.20832 1.23862 1.25091 1.26942 1.27194 1.29002 1.30616 1.31465 1.33014 1.34754 1.35097 1.35242 1.35656 1.37139 1.38395 1.38738 1.40003 1.41274 1.42373 1.43163 1.44295 1.45493 1.46215 1.47062 1.50188 1.51100 1.52254 1.52773 1.53626 1.55107 1.55991 1.57425 1.59002 1.62471 1.63782 1.65005 1.67382 1.68653 1.71031 1.71523 1.74372 1.76764 1.77769 1.79276 1.83520 1.84461 1.94285 1.99112 2.00223 2.02089 2.03464 2.08326 2.09696 2.14530 2.15016 2.16629 2.19749 2.23267 2.26148 2.28485 2.30183 2.34389 2.37167 2.38933 2.40393 2.43368 2.45637 2.46884 2.50839 2.50967 2.62300 2.62875 2.65824 2.67178 2.70365 2.72147 2.73851 2.76808 2.78824 2.84336 2.91908 3.05062 3.06459 3.08606 3.10159 3.11029 3.12157 3.12542 3.14347 3.15075 3.16865 3.17816 3.19579 3.20609 3.28317 3.28683 3.29016 3.30195 3.30364 3.32435 3.33249 3.49677 3.49983 3.65831 3.67064 3.69998 3.71669 3.72960 3.77696 3.79811 3.80647 3.82116 3.83782 3.84542 3.85344 3.86659 3.87752 3.88803 3.89488 3.90234 3.91121 3.91656 3.92160 3.96680 3.97393 4.08860 4.23226 4.25511 4.37355 4.64989 4.71257 4.94825 4.95741 4.97606 4.99159 5.00095 5.07378 5.16749 5.30893 5.32858 5.37455 5.37749 5.39872 5.43857 5.54365 5.62974 5.63095 5.64428 5.67336 5.67490 5.70308 5.75640 6.30991 6.35514 6.38489 6.39547 6.42969 6.47708 6.49991 6.63268 6.72293 14.56618 49.86346 49.86984 49.87536 49.88266 49.91128 49.94723 49.96121 66.83056 66.84375 66.85675 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.611752 0.405619 0.470906 0.344646 -0.621762 0.276552 -0.843614 0.445097 0.342032 0.301043 -0.646268 0.388682 -0.646975 0.289422 0.318361 -0.676872 0.322136 0.423251 -0.649949 0.298045 0.313631 0.973575 -0.377535 -0.464455 -0.373817 -0.00000 -3.51313188e-01 -4.69433631e-01 3.50167790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8929 -1.1932 0.8900 1.7359 -65.4365 -76.1045 -58.9517 4.0523 8.1488 -12.3473 1.3944 -9.2736 7.8792 4.0523 8.1488 -12.3473 -70.3213 0.3917 27.9528 9.5403 16.2075 5.3819 3.9957 -5.0585 8.2045 1.3705 -1121.6778 -1261.4531 -346.9932 46.5384 126.7141 8.1660 -87.4588 16.5673 -85.2443 -444.8603 -280.1949 -218.0915 21.4241 8.5223 -3.1033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.032038 8.061E-9 1.408E-5 -6.8977443,4.669003,2.2287413,-10.5303462,-4.6245973,1.4379446 C01 [X(B1F3H14O7)] 0.2386171 0.0122677 -0.6397794 0.000005546 -0.000013511 -0.000030957 -0.000021020 -0.000000670 0.000004317 -0.000008656 0.000008051 0.000032731 -0.000005191 0.000007476 -0.000006883 0.000011737 -0.000023493 0.000014458 -0.000003740 -0.000003260 0.000003240 -0.000018896 -0.000025663 0.000005963 0.000017236 0.000013746 0.000004028 0.000000343 0.000009766 -0.000010098 0.000014959 0.000017514 -0.000002607 0.000025648 -0.000014921 0.000009200 -0.000021538 0.000023788 -0.000012425 0.000035294 0.000005146 -0.000003567 -0.000013383 0.000000513 0.000004353 -0.000009989 0.000008256 0.000005940 0.000009555 -0.000011494 -0.000021350 0.000001015 0.000005237 0.000007136 -0.000021835 -0.000002656 0.000000285 0.000005989 0.000002679 0.000007924 -0.000006132 -0.000010318 -0.000010991 -0.000003206 0.000001224 -0.000004583 -0.000043287 0.000009650 -0.000003447 0.000017533 -0.000013192 -0.000001967 0.000023673 0.000005105 0.000008223 0.000008347 0.000001026 0.000001079 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2907,1.6199,.7998;1.9403,.8357,1.0107;1.3298,1.7578,-.2385;2.7129,-.8433,.298;.6624,-1.5642,2.6103;.2674,-2.4384,2.5347;-.9406,.4372,1.3862;.3722,1.2655,1.0302;-.0311,-.9421,2.3218;-1.6191,.873,1.9125;2.7041,-.4425,1.1849;2.1191,-1.0101,1.7359;-1.1388,1.7203,-2.5613;-1.6816,2.433,-2.9093;-1.6821,1.2491,-1.9034;1.419,1.771,-1.7016;1.7636,.8938,-1.9429;.5163,1.8257,-2.0956;2.0153,-1.0194,-1.5175;1.0762,-1.1492,-1.2889;2.2459,-1.6992,-2.1583;-1.5485,-.3597,.2907;-2.4197,.4547,-.4758;-.4606,-.762,-.5418;-2.2116,-1.4645,.7928; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF26 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2907,1.6199,.7998;1.9403,.8357,1.0107;1.3298,1.7578,-.2385;2.7129,-.8433,.298;.6624,-1.5642,2.6103;.2674,-2.4384,2.5347;-.9406,.4372,1.3862;.3722,1.2655,1.0302;-.0311,-.9421,2.3218;-1.6191,.873,1.9125;2.7041,-.4425,1.1849;2.1191,-1.0101,1.7359;-1.1388,1.7203,-2.5613;-1.6816,2.433,-2.9093;-1.6821,1.2491,-1.9034;1.419,1.771,-1.7016;1.7636,.8938,-1.9429;.5163,1.8257,-2.0956;2.0153,-1.0194,-1.5175;1.0762,-1.1492,-1.2889;2.2459,-1.6992,-2.1583;-1.5485,-.3597,.2907;-2.4197,.4547,-.4758;-.4606,-.762,-.5418;-2.2116,-1.4645,.7928; Optimization 7H2O-BF3/ CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF26/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 15 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 18 23 17 18 20 21 24 23 24 25 1.04 1.0481 1.0111 1.4991 1.4659 0.9733 0.9622 0.9752 1.7871 1.5925 0.963 1.4849 0.9839 0.9611 0.9747 1.7226 1.7925 0.9728 0.9865 0.9752 0.9623 1.7521 1.4176 1.4277 1.3828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 9 8 8 10 2 2 4 5 14 14 15 3 3 17 20 7 7 7 23 23 24 15 20 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 22 22 22 22 22 22 23 24 3 8 8 9 12 12 10 22 22 4 12 12 11 15 18 18 17 18 18 21 23 24 25 24 25 25 22 22 106.0698 104.8906 107.8036 105.3321 125.2977 103.7161 117.8824 116.8524 110.952 104.4689 104.7182 106.1516 159.6445 106.746 126.5247 112.4964 105.1286 110.0844 105.9642 107.0252 110.0107 105.632 110.9303 108.3533 111.138 110.6037 115.6153 168.3074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 1 13 13 19 1 1 1 13 13 19 2 3 8 15 18 20 2 3 8 15 18 20 11 16 7 23 16 24 11 16 7 23 16 24 9 4 12 1 6 1 9 4 12 1 6 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.3236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.1855 169.6274 168.9011 169.7031 156.3642 171.6152 177.7091 183.2767 179.0765 180.6277 177.4358 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 8 8 8 10 10 10 2 4 14 14 15 15 14 18 21 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 7 7 7 7 7 7 11 11 13 13 13 13 13 13 19 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 9 12 12 22 22 22 22 22 22 12 12 16 16 16 16 23 23 24 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 12 11 11 23 24 25 23 24 25 5 5 3 17 3 17 22 22 22 15 15 15 20 20 20 134.7535 -85.9585 -115.0758 24.2122 -19.5148 -129.3129 92.0112 -17.7869 20.0884 132.597 -90.0016 22.507 -133.1299 129.9894 9.573 -85.3689 31.3669 151.2513 53.6695 170.4054 -69.7103 8.9976 -101.1856 103.0492 -146.7746 -29.4686 80.7077 -164.7406 -24.744 165.0047 92.2551 -22.7663 -144.4866 13.4939 131.3471 -106.6051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00005 0.00062 0.00096 0.00113 0.00196 0.00318 0.00399 0.00473 0.00643 0.00701 0.00746 0.01061 0.01113 0.01189 0.01289 0.01349 0.01575 0.01607 0.01775 0.01969 0.02137 0.02271 0.02454 0.02789 0.03038 0.03117 0.03389 0.03423 0.04104 0.04322 0.04583 0.05360 0.05624 0.05786 0.06237 0.06474 0.07256 0.07933 0.08552 0.08750 0.09719 0.10198 0.10421 0.11686 0.13528 0.14478 0.15936 0.21649 0.23207 0.24998 0.28495 0.31301 0.33468 0.38782 0.39495 0.43325 0.45054 0.46759 0.47257 0.48528 0.48776 0.50455 0.50730 0.53546 0.54045 0.54097 0.54388 1.11397 1.35413 Angle between quadratic step and forces= 72.93 degrees. 1 2 3 0.00144111 0.00000446 0.00000000 0.00000317 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.96526 1.98071 1.91070 2.83288 2.77014 1.83925 1.81838 1.84289 3.37705 3.00942 1.81972 2.80602 1.85923 1.81626 1.84196 3.25523 3.38741 1.83835 1.86421 1.84291 1.81843 3.31106 2.67889 2.69801 2.61316 1.85127 1.83069 1.88153 1.83839 2.18686 1.81019 2.05744 2.03946 1.93648 1.82333 1.82768 1.85269 2.78632 1.86307 2.20827 1.96343 1.83484 1.92134 1.84942 1.86794 1.92005 1.84363 1.93610 1.89112 1.93972 1.93040 2.01787 2.93752 3.04252 3.02266 2.96056 2.94788 2.96188 2.72907 2.99525 3.10161 3.19878 3.12547 3.15255 3.09684 2.35189 -1.50026 -2.00845 0.42258 -0.34060 -2.25694 1.60590 -0.31044 0.35061 2.31425 -1.57082 0.39282 -2.32355 2.26874 0.16708 -1.48997 0.54746 2.63983 0.93671 2.97413 -1.21667 0.15704 -1.76602 1.79855 -2.56170 -0.51432 1.40861 -2.87527 -0.43186 2.87987 1.61016 -0.39735 -2.52177 0.23551 2.29244 -1.86061 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00024 -0.00009 -0.00041 0.00063 0.00001 0.00002 -0.00000 -0.00035 0.00050 -0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00044 -0.00021 -0.00002 0.00001 -0.00003 0.00000 0.00051 -0.00010 0.00009 0.00002 0.00003 -0.00014 0.00006 -0.00022 -0.00071 -0.00076 -0.00029 -0.00046 0.00033 -0.00005 -0.00039 0.00015 0.00127 -0.00004 0.00083 0.00028 -0.00005 -0.00041 0.00014 0.00007 0.00011 -0.00020 0.00005 0.00006 0.00007 -0.00010 0.00060 0.00307 0.00023 -0.00022 -0.00036 0.00020 0.00016 -0.00247 0.00015 -0.00002 0.00003 0.00071 0.00056 0.00104 0.00233 0.00189 0.00225 0.00180 0.00055 0.00049 0.00063 0.00057 -0.00062 -0.00067 -0.00045 -0.00050 0.00144 0.00088 0.00242 -0.00115 -0.00113 -0.00135 -0.00176 -0.00174 -0.00195 -0.00330 -0.00314 -0.00024 -0.00032 -0.00138 -0.00145 0.00158 0.00330 0.00188 -0.00186 -0.00171 -0.00167 0.00190 0.00196 0.00202 0.00010 -0.00024 -0.00009 -0.00041 0.00063 0.00001 0.00002 -0.00000 -0.00035 0.00049 -0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00044 -0.00021 -0.00002 0.00001 -0.00003 0.00000 0.00051 -0.00010 0.00009 0.00002 0.00003 -0.00014 0.00006 -0.00022 -0.00071 -0.00076 -0.00029 -0.00046 0.00033 -0.00005 -0.00039 0.00015 0.00127 -0.00004 0.00083 0.00028 -0.00005 -0.00041 0.00014 0.00007 0.00011 -0.00020 0.00005 0.00006 0.00007 -0.00010 0.00060 0.00307 0.00023 -0.00022 -0.00036 0.00020 0.00016 -0.00247 0.00015 -0.00002 0.00003 0.00071 0.00056 0.00104 0.00233 0.00189 0.00225 0.00180 0.00055 0.00049 0.00063 0.00057 -0.00062 -0.00067 -0.00045 -0.00050 0.00144 0.00088 0.00242 -0.00115 -0.00113 -0.00135 -0.00176 -0.00174 -0.00195 -0.00330 -0.00314 -0.00024 -0.00032 -0.00138 -0.00145 0.00158 0.00330 0.00188 -0.00186 -0.00171 -0.00167 0.00190 0.00196 0.00202 1.96536 1.98047 1.91062 2.83247 2.77077 1.83926 1.81841 1.84289 3.37671 3.00991 1.81969 2.80598 1.85928 1.81627 1.84197 3.25479 3.38720 1.83833 1.86421 1.84288 1.81844 3.31157 2.67880 2.69810 2.61318 1.85130 1.83055 1.88158 1.83817 2.18614 1.80943 2.05715 2.03900 1.93681 1.82328 1.82729 1.85284 2.78760 1.86303 2.20910 1.96371 1.83479 1.92092 1.84956 1.86801 1.92016 1.84342 1.93615 1.89119 1.93979 1.93030 2.01846 2.94059 3.04275 3.02244 2.96019 2.94808 2.96204 2.72660 2.99540 3.10159 3.19881 3.12618 3.15310 3.09788 2.35423 -1.49837 -2.00620 0.42439 -0.34005 -2.25645 1.60652 -0.30987 0.34999 2.31358 -1.57127 0.39232 -2.32212 2.26962 0.16950 -1.49112 0.54632 2.63848 0.93495 2.97240 -1.21863 0.15374 -1.76916 1.79830 -2.56202 -0.51570 1.40716 -2.87369 -0.42857 2.88175 1.60830 -0.39905 -2.52343 0.23742 2.29440 -1.85859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.004334 0.001443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.536034e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 825.7440742236 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0272421336 0.000000 1.039969 0.000000 1.048146 1.668415 0.000000 2.888215 1.980829 2.994419 0.000000 3.716320 3.154523 4.426842 3.173516 0.000000 4.530619 3.980000 5.140771 3.678012 0.962247 0.000000 2.592498 2.932443 3.088429 4.021448 2.841400 3.323765 0.000000 1.011100 1.626125 1.664032 3.234560 3.253979 3.999195 1.592515 0.000000 3.259972 2.960702 3.961942 3.411036 0.975217 1.540526 1.898738 2.589338 0.000000 3.203558 3.672069 3.755780 4.931416 3.410595 3.861540 0.962953 2.213076 2.446261 0.000000 2.529692 1.499095 2.959044 0.973291 2.731011 3.426776 3.754701 2.894657 3.003846 4.577090 0.000000 2.911957 1.991160 3.490374 1.564622 1.787060 2.471184 3.402747 2.954393 2.229595 4.189462 0.983863 0.000000 4.148439 4.798210 3.389844 5.439048 6.385732 6.726162 4.155548 3.922828 5.671035 4.578597 5.786117 6.044416 0.000000 4.822184 5.571059 4.081435 6.350830 7.206829 7.560871 4.794182 4.593559 6.440582 5.068297 6.653222 6.919450 0.961124 0.000000 4.035121 4.667409 3.478858 5.342297 5.812430 6.090519 3.468506 3.581350 5.037834 3.834898 5.624689 5.726896 0.974721 1.553607 0.000000 2.509254 2.916033 1.465894 3.536517 5.503503 6.082058 4.108702 2.968855 5.064768 4.806091 3.857804 4.476730 2.698932 3.392783 3.151224 0.000000 2.876290 2.959426 1.959482 2.990011 5.290149 5.778459 4.313205 3.303512 4.977852 5.129018 3.528887 4.157477 3.080473 3.895197 3.464158 0.972814 0.000000 3.004202 3.557665 2.028599 4.204486 5.801532 6.299490 4.021584 3.178810 5.241544 4.640270 4.548887 5.029006 1.722593 2.421123 2.280855 0.986496 1.564428 0.000000 3.586235 3.136693 3.133536 1.952877 4.377879 4.635601 4.392126 3.796278 4.351332 5.343715 2.847836 3.255064 4.306276 5.246323 4.354965 2.859375 1.976073 3.267411 0.000000 3.475178 3.158287 3.101430 2.300179 3.942990 4.115326 3.706828 3.421253 3.782375 4.647919 3.044531 3.202572 3.841790 4.802482 3.706411 2.969133 2.252617 3.132795 0.975224 0.000000 4.547496 4.069641 4.059117 2.642808 5.026478 5.146371 5.223207 4.739976 5.082282 6.174649 3.600917 3.956773 4.828199 5.750188 4.917953 3.596515 2.646325 3.926899 0.962274 1.557743 0.000000 3.498434 3.757557 3.612330 4.288816 3.423367 3.557259 1.484880 2.622444 2.601432 2.038321 4.346368 3.995386 3.553620 4.249382 2.723968 4.161213 4.186907 3.838446 4.050410 3.163494 4.710589 0.000000 4.092875 4.622157 3.976605 5.350437 4.806126 4.965206 2.378049 3.274103 3.934876 2.553379 5.460356 5.257156 2.755344 3.221928 1.792539 4.239252 4.454765 3.622616 4.788261 3.931272 5.407201 1.417610 0.000000 3.246618 3.275267 3.106045 3.283808 3.440958 3.578393 2.320725 2.697334 2.901253 3.168418 3.619230 3.450276 3.271133 4.159862 2.718528 3.360762 3.106776 3.172530 2.673695 1.752136 3.288896 1.427724 2.307077 0.000000 4.666800 4.751429 4.897773 4.988117 3.401900 3.182477 2.363071 3.766283 2.713956 2.658693 5.036022 4.455394 4.747981 5.401557 3.861713 5.465481 5.370932 5.158366 4.837539 3.904096 5.350955 1.382825 2.309903 2.310869 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4853,-1.222,-1.7157;1.3314,-1.4641,-1.1616;-.3149,-1.7182,-1.2552;1.9849,-1.9207,.6517;2.9732,1.0041,-.083;3.1278,1.5751,.676;.3426,1.2962,-1.1163;.3567,-.2293,-1.5732;2.1244,1.3009,-.4604;.181,1.9663,-1.7888;2.4387,-1.6726,-.1728;2.8105,-.7744,-.0209;-3.2284,-.5165,-.0068;-4.0871,-.401,-.4226;-2.8027,.3603,.0069;-1.3408,-2.3929,-.4545;-.9337,-2.5272,.4187;-2.1068,-1.789,-.3069;.3954,-2.0021,1.7835;.1503,-1.0592,1.7394;.3624,-2.2588,2.7103;-.3881,1.6144,.1365;-1.7639,1.8136,-.1415;-.2593,.4565,.9618;.1596,2.7202,.7606; 0.7140450 0.6864952 0.4588336 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.32D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032038015501 -860.032038016 1 8.574109775303e+02 -3.691603973800e+03 1.148444126164e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.55D+01 1.26D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.18D+00 1.95D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.51D-02 1.69D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.46D-04 1.10D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.96D-07 3.80D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.76D-10 1.59D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.55D-13 7.57D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.65D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 436 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.765 1.329 77.010 1.819 -2.251 68.724 90.186 0.750 90.609 3.121 -2.749 86.367 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5323.200S Mon Apr 24 21:55:12 2023 -24.65460 -24.64860 -24.63445 -19.18928 -19.16887 -19.14919 -19.14665 -19.14665 -19.14560 -19.14127 -6.86355 -1.20387 -1.16357 -1.15481 -1.09715 -1.05825 -1.04364 -1.03794 -1.03328 -1.02841 -1.02179 -0.60241 -0.59619 -0.58536 -0.57673 -0.56376 -0.56205 -0.55886 -0.54916 -0.53184 -0.50503 -0.50364 -0.46369 -0.44773 -0.44097 -0.43267 -0.42707 -0.41963 -0.41470 -0.40857 -0.40027 -0.39216 -0.39131 -0.37198 -0.37087 -0.36316 -0.34781 -0.34664 -0.34255 -0.33999 -0.33330 -0.02246 -0.00004 0.00682 0.03212 0.04158 0.06857 0.07386 0.07592 0.09424 0.09806 0.10171 0.11429 0.12926 0.13129 0.13732 0.14211 0.14871 0.15361 0.15669 0.16620 0.17532 0.17957 0.18305 0.19366 0.20106 0.21540 0.21649 0.21849 0.21996 0.22508 0.22943 0.24028 0.24250 0.25192 0.25765 0.25946 0.26514 0.26922 0.27388 0.27761 0.29037 0.29335 0.29467 0.30968 0.31098 0.31770 0.32883 0.33773 0.34548 0.34938 0.36794 0.38580 0.38887 0.40011 0.42167 0.43367 0.45239 0.46606 0.47377 0.47618 0.48958 0.49511 0.50914 0.51939 0.53351 0.53566 0.54593 0.55754 0.56218 0.57603 0.58561 0.59540 0.59950 0.61221 0.61707 0.63136 0.64295 0.66487 0.67587 0.76916 0.91071 0.91427 0.94007 0.94567 0.95275 0.96574 0.96669 0.98258 0.99849 1.00127 1.01192 1.01693 1.02702 1.03079 1.03605 1.04637 1.06303 1.07909 1.09351 1.11212 1.11675 1.14038 1.17948 1.20832 1.23862 1.25091 1.26942 1.27194 1.29002 1.30616 1.31465 1.33014 1.34754 1.35097 1.35242 1.35656 1.37139 1.38395 1.38738 1.40003 1.41274 1.42373 1.43163 1.44295 1.45493 1.46215 1.47062 1.50188 1.51100 1.52254 1.52773 1.53626 1.55107 1.55991 1.57425 1.59002 1.62471 1.63782 1.65005 1.67382 1.68653 1.71031 1.71523 1.74372 1.76764 1.77769 1.79276 1.83520 1.84461 1.94285 1.99112 2.00223 2.02089 2.03464 2.08326 2.09696 2.14530 2.15016 2.16629 2.19749 2.23267 2.26148 2.28485 2.30183 2.34389 2.37167 2.38933 2.40394 2.43368 2.45637 2.46884 2.50839 2.50967 2.62300 2.62875 2.65824 2.67178 2.70365 2.72147 2.73851 2.76808 2.78824 2.84336 2.91908 3.05062 3.06459 3.08606 3.10159 3.11029 3.12157 3.12542 3.14347 3.15075 3.16865 3.17816 3.19579 3.20609 3.28317 3.28683 3.29016 3.30195 3.30364 3.32435 3.33249 3.49677 3.49983 3.65831 3.67064 3.69998 3.71669 3.72960 3.77696 3.79811 3.80647 3.82116 3.83782 3.84542 3.85344 3.86659 3.87752 3.88803 3.89488 3.90234 3.91121 3.91656 3.92160 3.96680 3.97393 4.08860 4.23226 4.25511 4.37355 4.64989 4.71257 4.94825 4.95741 4.97606 4.99159 5.00095 5.07378 5.16749 5.30893 5.32858 5.37455 5.37749 5.39872 5.43858 5.54365 5.62974 5.63095 5.64428 5.67336 5.67490 5.70308 5.75640 6.30991 6.35514 6.38489 6.39547 6.42969 6.47708 6.49991 6.63268 6.72293 14.56618 49.86346 49.86984 49.87536 49.88266 49.91128 49.94723 49.96121 66.83056 66.84376 66.85675 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.611751 0.405619 0.470906 0.344646 -0.621762 0.276552 -0.843614 0.445097 0.342032 0.301043 -0.646268 0.388682 -0.646974 0.289422 0.318360 -0.676872 0.322136 0.423251 -0.649948 0.298045 0.313631 0.973575 -0.377535 -0.464455 -0.373817 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.709870 -0.003178 -0.542571 0.087060 -0.039192 0.068515 -0.038272 0.973575 -0.377535 -0.464455 -0.373817 -0.00000 -3.51313342e-01 -4.69434003e-01 3.50167567e-01 7.97652421e+01 1.32924158e+00 7.70100361e+01 1.81924340e+00 -2.25096450e+00 6.87237472e+01 -4.3857 -0.0004 -0.0002 0.0005 1.6074 4.6686 28.6532 43.0857 44.4736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6383 43.0839 44.4700 61.5702 74.1316 90.6512 98.2812 122.8375 152.4825 158.8076 171.6912 187.1702 197.3374 208.4263 229.4069 251.5197 254.4529 260.6096 316.8198 333.6942 357.2469 365.0279 371.5764 394.4344 396.1616 413.2443 432.3349 498.4843 504.7494 521.7390 538.1128 604.1068 618.1137 661.4111 705.4671 746.3274 747.1975 776.8649 814.1616 859.2548 937.6932 964.4793 982.4388 993.2603 1104.2079 1109.9397 1170.2093 1435.5985 1619.1697 1646.9727 1648.5184 1686.3599 1704.0974 1789.1357 1853.8343 2294.9089 2543.4291 2999.5806 3410.0009 3463.7526 3616.3792 3625.4033 3643.0186 3664.8272 3698.0735 3856.5735 3879.7484 3881.8366 3894.4926 9.2187 5.4836 9.5106 5.2608 7.8542 6.8197 7.1612 6.8797 5.1134 5.4692 6.0759 3.2087 2.0355 2.1837 5.2824 3.0444 4.9291 1.6135 2.5742 2.1624 1.6493 1.0857 3.2320 2.3186 1.9673 1.1688 1.6818 7.2604 6.0981 1.9334 1.7203 1.0775 1.0669 1.0670 1.1219 1.2488 3.3520 1.1219 1.0527 1.2083 1.5717 1.1679 6.7870 1.2479 1.8049 1.7629 1.8425 1.0999 1.0796 1.0812 1.0794 1.0693 1.0664 1.0390 1.0401 1.1255 1.0798 1.0559 1.0646 1.0625 1.0586 1.0587 1.0584 1.0683 1.0665 1.0654 1.0692 1.0708 1.0705 0.0045 0.0060 0.0111 0.0118 0.0254 0.0330 0.0408 0.0612 0.0700 0.0813 0.1055 0.0662 0.0467 0.0559 0.1638 0.1135 0.1880 0.0646 0.1522 0.1419 0.1240 0.0852 0.2629 0.2125 0.1819 0.1176 0.1852 1.0630 0.9154 0.3101 0.2935 0.2317 0.2402 0.2750 0.3290 0.4098 1.1026 0.3989 0.4111 0.5256 0.8142 0.6401 3.8596 0.7253 1.2966 1.2796 1.4866 1.3355 1.6676 1.7279 1.7283 1.7916 1.8246 1.9595 2.1060 3.4925 4.1155 5.5974 7.2936 7.5109 8.1569 8.1984 8.2763 8.4539 8.5931 9.3360 9.4824 9.5070 9.5660 2.1871 6.9441 2.2418 1.7634 1.1315 0.6606 1.3818 0.7747 3.2333 2.7594 11.0012 23.5015 49.2339 46.4673 64.3037 104.1122 57.9312 33.7212 8.0209 86.5851 16.4585 61.6958 8.8661 68.6274 2.5654 41.5824 33.6561 0.3108 7.6864 1.2657 31.6165 144.3662 70.9331 327.3218 226.7107 31.9641 10.5937 123.8727 81.9285 93.3656 71.1777 307.6119 294.4890 275.3463 161.4081 223.2355 237.0863 430.2840 65.3550 102.4410 19.9046 7.8827 49.8611 24.0573 58.9220 2803.1934 1485.7950 963.7337 727.2896 699.1937 323.1703 331.5304 400.1302 559.5306 561.1317 69.9283 77.6203 128.2866 103.9080 0.01 -0.08 0.02 0.02 0.01 0.05 0.03 -0.08 0.05 0.05 0.12 0.07 -0.15 0.20 0.02 -0.39 0.19 0.07 -0.16 -0.05 -0.13 -0.05 -0.08 -0.04 -0.10 0.12 -0.14 -0.27 -0.08 -0.12 0.02 0.15 0.07 -0.06 0.19 0.05 0.08 0.11 -0.10 0.10 0.12 -0.14 0.06 0.12 -0.02 0.00 -0.03 0.07 -0.00 -0.03 0.07 0.05 0.03 0.05 0.05 -0.02 0.08 -0.00 -0.04 0.06 0.08 -0.00 0.08 0.00 -0.07 -0.04 0.02 0.22 0.10 -0.16 -0.19 -0.18 0.27 -0.26 0.07 0.04 0.01 -0.05 0.00 0.04 0.02 0.02 0.02 -0.10 -0.09 0.04 0.06 -0.07 0.09 0.17 -0.30 0.04 0.25 -0.01 0.01 -0.11 0.02 0.02 -0.09 0.00 0.07 0.00 -0.04 0.01 -0.10 -0.06 0.08 0.10 -0.10 0.09 0.14 0.04 -0.04 0.31 -0.05 -0.03 0.51 0.05 -0.04 0.22 -0.02 -0.01 -0.14 -0.01 -0.09 -0.16 -0.00 -0.01 -0.06 -0.18 -0.09 -0.04 -0.16 -0.08 -0.04 -0.26 -0.11 -0.05 0.05 -0.01 -0.08 0.03 -0.05 0.01 0.14 -0.00 -0.08 0.06 0.01 -0.11 0.00 -0.06 0.02 -0.01 -0.01 0.06 0.01 -0.10 -0.02 -0.05 0.08 0.10 -0.05 0.07 -0.16 -0.06 0.12 -0.20 -0.16 -0.07 -0.01 -0.06 -0.06 0.02 -0.06 0.03 -0.16 -0.24 -0.09 -0.02 -0.04 0.06 0.11 -0.07 0.08 0.06 0.00 -0.05 -0.33 0.03 0.01 -0.36 0.00 -0.05 -0.15 -0.01 -0.12 -0.07 -0.06 -0.07 -0.04 -0.03 -0.12 -0.15 -0.17 -0.06 -0.00 -0.11 -0.04 0.03 -0.21 -0.09 -0.01 0.05 0.02 0.09 -0.01 -0.05 0.32 0.26 0.12 0.18 0.12 0.12 -0.13 -0.07 -0.04 -0.05 -0.03 -0.05 -0.12 -0.04 -0.05 0.00 0.06 -0.15 -0.19 -0.15 -0.04 0.34 -0.42 -0.18 0.50 -0.06 -0.07 -0.03 -0.06 -0.04 -0.03 -0.07 -0.04 0.18 -0.01 -0.07 -0.04 0.04 -0.07 -0.18 -0.01 -0.07 -0.08 0.00 0.01 -0.07 0.02 0.01 -0.11 -0.00 0.01 -0.04 0.00 -0.02 0.08 0.03 0.03 0.07 0.00 -0.01 0.05 0.16 0.05 -0.06 0.18 0.05 -0.07 0.21 0.08 -0.05 -0.00 0.02 -0.02 -0.01 0.02 0.04 0.03 0.08 0.06 0.05 0.06 -0.13 -0.11 0.06 0.03 -0.10 0.07 0.01 -0.11 0.12 0.10 0.00 0.04 -0.02 0.04 0.10 0.07 -0.13 0.03 0.17 0.10 0.10 -0.08 -0.05 0.07 -0.05 0.09 0.10 -0.03 0.03 0.14 -0.02 -0.06 0.11 -0.03 -0.07 0.11 -0.00 -0.28 0.03 -0.13 -0.16 0.05 -0.37 -0.21 0.00 -0.12 -0.09 0.15 0.16 -0.10 0.17 0.16 -0.14 0.09 0.11 0.08 -0.06 0.12 0.13 -0.04 0.15 0.13 -0.07 0.12 0.09 -0.08 -0.04 0.05 -0.23 -0.00 0.26 -0.13 -0.14 -0.05 -0.06 0.04 0.09 -0.13 0.12 0.11 -0.10 0.10 0.03 -0.07 0.06 0.26 0.07 0.03 0.08 0.16 -0.01 0.08 0.20 -0.04 0.01 -0.18 0.06 0.09 -0.12 0.10 0.03 0.07 0.04 0.00 -0.24 -0.00 0.24 0.09 0.03 0.17 0.12 -0.00 -0.20 0.12 0.07 -0.17 0.15 0.01 -0.16 0.10 0.04 -0.20 0.10 -0.06 -0.25 0.01 -0.06 -0.16 0.15 -0.06 0.06 -0.10 -0.21 0.05 -0.10 -0.17 0.07 -0.13 -0.22 -0.01 -0.06 0.02 0.00 -0.03 -0.04 -0.07 0.02 0.14 0.01 -0.01 -0.08 0.26 0.05 -0.03 0.20 -0.04 0.03 0.19 0.13 -0.06 0.04 -0.18 0.08 -0.16 -0.16 -0.06 -0.10 -0.09 -0.12 -0.16 0.03 -0.08 0.25 0.05 -0.05 -0.14 -0.12 -0.08 -0.19 0.04 -0.06 0.12 -0.22 0.11 0.08 -0.20 0.11 -0.13 0.05 0.04 -0.08 -0.00 -0.09 -0.16 0.06 0.07 0.10 0.30 -0.07 0.05 0.25 -0.05 0.07 0.26 -0.08 0.06 0.03 0.06 0.10 0.04 0.06 -0.01 0.02 0.06 -0.06 -0.01 -0.01 -0.09 -0.02 0.13 0.04 -0.03 -0.06 -0.02 -0.02 -0.04 -0.04 0.05 0.35 0.01 0.01 0.26 -0.05 -0.00 0.26 0.24 -0.16 0.04 -0.11 -0.07 -0.02 -0.19 -0.06 -0.01 -0.01 0.21 -0.07 -0.03 0.06 0.23 -0.05 -0.04 -0.13 -0.10 0.16 -0.09 0.19 -0.11 0.03 0.11 -0.08 0.03 0.06 0.01 -0.03 0.02 0.05 0.07 0.09 -0.00 -0.02 -0.12 -0.18 0.03 -0.16 -0.24 0.03 -0.09 -0.14 0.03 0.01 -0.09 -0.15 0.05 -0.09 -0.24 -0.01 0.02 -0.12 0.00 0.10 -0.05 -0.01 0.05 0.00 0.09 0.01 -0.17 -0.06 0.07 0.06 0.04 0.05 0.03 0.00 0.04 0.15 0.03 0.03 -0.14 -0.23 0.10 0.13 0.14 -0.05 0.05 0.24 -0.04 0.02 -0.04 0.01 -0.03 -0.00 0.05 0.03 0.15 0.02 0.09 -0.03 0.02 -0.03 -0.15 -0.00 0.13 -0.03 -0.05 0.09 -0.13 -0.09 0.01 -0.18 -0.01 0.14 -0.10 -0.10 0.05 -0.14 -0.14 -0.19 -0.18 -0.20 -0.19 -0.14 -0.15 -0.16 0.25 0.17 -0.00 0.08 0.13 -0.09 0.38 0.27 0.03 -0.01 0.02 -0.01 -0.02 0.03 0.07 -0.01 -0.01 -0.04 0.06 -0.01 -0.02 -0.04 0.08 0.03 -0.02 0.06 -0.09 -0.01 0.05 0.09 0.15 -0.04 -0.08 0.28 0.00 0.09 0.38 -0.05 0.11 -0.09 0.01 -0.06 -0.03 0.10 0.05 0.27 0.08 0.18 -0.07 0.00 -0.06 0.14 -0.04 -0.08 0.19 -0.08 -0.05 -0.16 -0.16 0.02 -0.07 -0.17 -0.17 -0.17 -0.15 0.07 0.10 -0.01 0.10 0.13 0.11 0.12 0.02 -0.11 0.06 -0.21 0.06 -0.05 -0.10 0.09 -0.08 -0.32 0.07 -0.05 -0.04 0.02 -0.04 -0.05 0.08 0.09 -0.05 -0.01 -0.07 0.09 -0.03 -0.05 -0.05 0.03 0.00 -0.07 0.04 -0.02 -0.05 0.02 0.02 -0.02 -0.04 0.04 0.26 0.01 0.08 0.43 0.02 0.04 -0.15 -0.02 -0.06 -0.06 0.04 -0.01 0.24 0.08 0.19 -0.13 -0.01 -0.05 -0.03 -0.02 0.04 0.06 -0.07 0.07 0.25 0.18 -0.03 0.23 0.14 0.00 0.22 0.20 -0.03 -0.05 0.06 -0.01 -0.06 -0.09 -0.03 0.04 0.19 0.05 0.09 -0.19 0.08 0.04 -0.20 0.10 0.13 -0.20 0.07 -0.09 -0.03 -0.04 -0.13 -0.04 0.07 -0.00 -0.03 -0.05 -0.13 0.03 -0.11 -0.00 -0.11 -0.01 0.01 -0.09 -0.02 -0.03 -0.09 0.02 0.02 0.06 -0.02 0.04 0.03 0.02 -0.05 -0.04 0.09 -0.02 -0.01 0.00 0.00 -0.12 -0.04 0.04 0.01 -0.00 -0.04 -0.01 0.01 0.05 -0.02 -0.03 0.06 -0.02 -0.08 0.10 0.08 -0.05 -0.25 0.09 0.69 0.04 0.11 -0.12 -0.04 0.02 -0.01 -0.06 0.16 0.02 -0.05 0.03 -0.11 -0.08 0.24 -0.06 -0.04 0.25 -0.12 -0.11 0.29 -0.05 -0.00 -0.04 0.01 -0.02 -0.09 0.06 0.06 -0.05 -0.03 -0.06 -0.05 0.07 -0.00 0.07 0.01 -0.00 0.03 -0.04 0.01 0.05 -0.03 0.14 -0.06 -0.06 -0.01 0.02 -0.01 -0.07 -0.03 0.04 0.00 -0.01 0.00 0.00 0.08 0.06 -0.00 0.01 -0.02 -0.04 -0.05 -0.02 0.08 -0.02 -0.08 0.05 -0.01 -0.06 -0.03 -0.00 -0.05 -0.42 0.02 0.75 -0.10 0.03 -0.13 -0.02 -0.03 -0.06 -0.08 -0.02 -0.04 -0.07 -0.09 -0.11 -0.00 -0.06 0.18 0.00 -0.06 0.17 -0.03 -0.05 0.18 -0.00 -0.00 0.01 0.01 0.02 -0.03 -0.02 0.01 0.02 0.02 0.01 -0.02 0.01 0.02 -0.01 -0.00 0.03 0.02 0.03 0.03 0.02 -0.14 0.01 0.06 -0.00 -0.03 0.00 0.11 0.06 -0.09 -0.00 0.00 -0.01 0.00 0.02 -0.02 -0.00 -0.01 0.02 -0.01 0.00 -0.00 -0.09 0.02 0.09 -0.07 0.00 0.11 -0.03 0.00 -0.06 -0.41 -0.04 0.72 -0.13 0.05 -0.17 0.09 0.02 0.12 0.12 0.12 0.13 0.03 -0.07 0.06 0.04 -0.08 -0.15 0.05 -0.07 -0.07 0.08 -0.16 -0.17 -0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 0.13 -0.15 -0.05 0.16 0.01 0.08 0.15 -0.13 -0.07 0.15 0.18 -0.07 -0.01 -0.28 0.03 0.36 -0.30 -0.03 -0.01 0.04 -0.00 0.02 -0.17 -0.13 -0.03 -0.09 0.21 0.13 0.11 0.04 0.05 0.31 -0.09 -0.06 0.37 -0.07 -0.09 0.11 0.02 -0.07 0.17 0.01 -0.04 0.08 0.03 0.02 -0.12 0.02 0.01 -0.07 0.04 0.04 -0.10 -0.01 -0.03 -0.04 0.06 -0.05 -0.05 0.04 -0.08 -0.03 0.06 -0.03 0.03 -0.01 -0.04 0.05 0.06 0.03 -0.00 -0.06 -0.06 0.04 0.01 -0.06 0.18 0.08 -0.04 0.15 0.02 -0.04 0.14 0.06 0.05 0.04 -0.02 -0.12 -0.12 0.03 0.62 0.25 -0.40 0.01 -0.05 0.01 -0.04 0.19 0.10 -0.16 0.04 0.27 0.05 -0.03 0.02 0.04 0.10 -0.01 0.01 0.10 0.06 0.08 -0.01 -0.01 0.07 -0.01 -0.00 0.08 -0.01 -0.02 -0.03 0.04 -0.01 -0.02 0.03 -0.02 -0.03 0.04 0.01 -0.02 0.07 -0.03 0.01 0.07 -0.05 -0.02 0.10 -0.02 0.01 -0.07 0.00 0.01 -0.10 -0.01 -0.02 -0.04 0.03 0.07 -0.06 -0.08 0.07 0.15 -0.03 0.06 0.08 -0.04 0.16 0.05 -0.13 -0.09 -0.07 -0.04 -0.02 0.08 0.00 0.10 0.19 -0.10 -0.02 -0.05 -0.00 0.03 0.16 0.09 -0.02 0.11 0.02 -0.16 -0.13 -0.05 -0.02 -0.11 -0.02 0.03 -0.15 0.02 -0.12 0.29 0.05 0.03 0.47 -0.22 0.04 0.20 0.08 0.13 -0.27 0.04 0.20 -0.15 0.03 0.12 -0.31 0.05 -0.03 0.05 -0.02 -0.05 0.04 -0.02 -0.04 0.04 -0.02 -0.01 -0.05 0.01 0.01 -0.06 -0.03 0.03 -0.03 0.03 -0.04 -0.03 -0.01 -0.00 -0.09 -0.05 -0.00 -0.08 -0.05 -0.02 -0.06 -0.01 -0.01 -0.08 -0.02 -0.06 0.08 0.04 0.61 0.45 -0.38 0.03 0.02 0.02 0.02 -0.09 -0.07 -0.15 0.14 0.31 0.20 0.09 0.05 0.01 -0.07 -0.01 0.01 -0.09 0.03 -0.02 -0.02 -0.00 -0.04 0.01 0.04 -0.01 -0.02 0.02 -0.01 -0.01 -0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.00 -0.02 0.03 0.05 -0.01 -0.00 0.04 0.03 0.04 0.01 0.03 -0.01 0.00 0.04 0.03 0.02 -0.01 -0.05 -0.01 0.04 0.01 -0.04 0.02 0.01 -0.05 0.02 0.00 -0.05 0.02 0.02 0.04 0.02 0.05 -0.00 0.02 -0.04 -0.34 -0.12 0.14 0.13 -0.00 0.08 -0.02 0.02 -0.04 -0.10 -0.21 -0.02 0.70 0.29 0.23 0.02 -0.01 0.03 0.05 -0.02 -0.00 -0.01 0.03 -0.00 -0.02 0.14 0.05 0.04 0.00 0.07 0.03 -0.02 -0.01 0.06 0.04 -0.01 0.00 -0.05 -0.02 0.02 0.01 -0.01 -0.01 0.01 0.03 -0.11 -0.07 -0.04 -0.01 -0.01 -0.00 -0.03 -0.04 0.14 -0.10 -0.07 -0.07 0.00 0.06 -0.13 0.17 0.02 0.05 0.20 0.01 0.10 0.19 0.07 0.02 -0.23 0.08 -0.15 -0.00 0.04 -0.01 0.01 -0.09 0.09 0.03 0.02 0.01 0.14 0.02 0.02 -0.01 0.10 0.05 0.06 0.04 0.02 -0.08 -0.02 -0.11 -0.04 -0.03 -0.12 0.03 -0.02 -0.01 0.01 -0.09 0.03 -0.01 -0.00 -0.04 -0.06 0.02 0.07 -0.21 -0.22 0.09 -0.02 0.06 0.08 -0.08 -0.02 -0.00 -0.20 -0.05 -0.08 0.67 0.25 0.10 -0.01 -0.01 -0.00 -0.01 -0.02 0.03 -0.03 -0.01 -0.00 0.02 0.00 -0.04 -0.09 0.02 -0.07 -0.07 0.04 -0.17 -0.04 -0.02 0.03 -0.09 0.12 0.01 0.00 -0.03 0.00 -0.13 0.08 -0.05 -0.00 -0.05 0.01 -0.08 0.03 -0.01 -0.01 -0.18 -0.08 0.08 -0.03 0.01 0.09 0.01 0.08 0.10 0.00 0.07 -0.02 0.01 0.01 -0.02 -0.09 -0.01 -0.09 0.05 -0.03 0.03 0.00 -0.02 -0.05 -0.21 -0.02 0.05 0.02 0.04 -0.05 -0.01 -0.01 -0.08 -0.02 -0.07 0.79 0.28 0.11 -0.00 0.00 0.01 0.01 0.04 -0.00 0.04 -0.01 -0.02 -0.03 0.01 0.01 -0.01 -0.02 0.02 0.01 -0.02 -0.02 -0.02 -0.02 0.03 -0.15 0.19 -0.03 -0.00 -0.01 0.01 0.03 0.00 -0.01 -0.01 0.03 -0.01 -0.00 -0.02 0.02 0.01 0.02 0.01 -0.08 0.00 -0.02 0.02 -0.01 -0.00 0.05 -0.01 -0.08 -0.00 -0.01 -0.00 0.02 0.24 0.01 0.16 -0.09 0.13 0.01 -0.01 -0.01 0.00 0.22 0.03 -0.06 -0.07 -0.14 -0.02 0.03 -0.01 -0.06 0.04 0.56 0.36 -0.51 -0.15 0.01 0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.01 -0.00 0.01 0.01 0.00 -0.05 -0.08 -0.03 -0.04 -0.00 -0.03 -0.06 -0.05 0.08 0.08 -0.12 0.02 0.02 -0.02 0.02 -0.01 0.13 -0.09 -0.01 0.20 -0.08 -0.04 -0.08 -0.19 0.10 0.02 -0.15 -0.12 0.29 0.04 0.03 0.00 0.03 -0.02 0.01 0.11 -0.03 0.03 -0.01 -0.02 0.39 0.08 0.20 -0.08 0.19 0.06 0.00 -0.02 -0.07 -0.12 0.02 -0.02 -0.08 -0.06 -0.01 -0.05 0.02 0.07 -0.04 -0.33 0.21 0.41 0.15 0.03 0.02 -0.02 -0.02 -0.16 -0.00 -0.13 0.07 0.08 0.10 -0.02 0.01 -0.07 -0.07 0.15 -0.05 -0.07 0.10 -0.11 -0.09 0.17 -0.03 0.14 0.03 -0.02 0.03 -0.02 0.20 -0.30 0.18 -0.01 0.02 0.01 -0.04 -0.08 0.06 -0.09 0.19 0.28 0.09 0.08 0.05 -0.05 -0.01 -0.03 -0.05 0.02 -0.21 -0.03 0.06 0.02 -0.06 -0.36 -0.03 -0.29 0.19 -0.22 0.15 0.03 -0.12 0.17 -0.13 -0.14 0.22 0.10 -0.00 0.00 -0.00 0.01 -0.08 -0.02 0.03 0.15 0.00 0.01 -0.01 -0.01 -0.02 -0.02 -0.00 -0.02 0.02 0.01 0.02 0.03 -0.03 -0.01 -0.02 -0.03 0.11 0.01 -0.02 0.08 -0.02 -0.04 0.11 0.01 -0.14 -0.07 0.01 -0.01 0.03 -0.10 0.27 -0.17 0.02 -0.07 0.02 -0.02 -0.04 0.14 0.11 -0.08 -0.25 -0.26 -0.29 -0.13 -0.08 0.03 -0.07 -0.07 0.01 0.07 -0.02 -0.02 -0.01 0.00 0.43 0.06 0.22 -0.14 0.29 0.10 0.06 -0.06 -0.04 0.08 0.01 -0.02 -0.07 -0.19 -0.01 -0.02 0.01 0.12 0.01 -0.18 0.06 0.23 0.08 0.03 0.00 0.00 0.04 0.04 0.03 -0.01 -0.04 -0.03 -0.06 0.04 -0.01 0.02 -0.02 0.03 0.04 0.05 0.05 0.02 -0.04 0.01 -0.04 -0.04 -0.07 0.03 -0.02 0.04 -0.22 0.51 -0.31 -0.00 0.02 -0.02 -0.04 -0.02 -0.03 0.08 -0.34 -0.31 0.05 0.10 0.04 -0.02 0.01 -0.04 0.11 -0.07 0.10 0.00 0.03 0.01 -0.02 -0.36 -0.05 -0.21 0.14 -0.21 -0.00 -0.02 -0.01 0.05 -0.01 -0.04 0.09 0.09 0.04 -0.00 0.02 0.01 -0.01 0.02 0.15 -0.02 -0.15 -0.04 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 0.00 0.01 0.01 0.00 -0.00 0.02 0.01 0.04 0.02 0.08 0.08 0.02 0.02 0.04 0.01 -0.04 -0.02 0.02 0.02 -0.01 -0.12 0.09 -0.03 -0.07 -0.04 -0.01 -0.04 0.01 -0.11 -0.15 -0.31 0.13 0.63 0.34 0.20 -0.03 0.01 -0.02 0.09 -0.06 0.04 -0.00 -0.02 -0.01 0.02 0.30 0.03 0.19 -0.11 0.14 0.02 0.01 -0.00 -0.07 0.07 0.05 -0.08 -0.08 -0.11 -0.00 -0.01 0.00 0.05 0.00 -0.04 0.00 0.05 0.02 -0.05 -0.00 -0.03 -0.05 0.03 -0.06 0.08 0.05 0.03 0.01 -0.08 0.03 -0.01 -0.01 0.01 -0.02 0.05 0.07 -0.06 0.08 0.06 0.03 -0.04 0.00 -0.01 -0.00 0.00 0.10 -0.05 0.02 0.06 0.17 -0.18 0.04 0.02 -0.34 0.10 0.22 -0.08 -0.03 0.56 0.22 0.02 -0.01 0.01 -0.04 0.02 0.01 -0.00 -0.03 -0.00 -0.00 0.01 -0.00 -0.05 -0.01 0.14 -0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.04 -0.05 -0.01 -0.01 0.03 -0.00 0.02 0.04 0.01 0.02 0.02 -0.01 0.05 -0.22 -0.05 0.16 0.23 0.06 0.01 -0.13 0.26 -0.23 -0.13 -0.16 -0.02 0.02 0.00 -0.02 -0.07 -0.05 -0.02 0.03 -0.01 0.00 -0.08 -0.03 -0.02 -0.01 0.00 0.02 0.06 -0.06 0.31 -0.06 -0.12 0.11 0.04 0.12 0.08 0.11 -0.13 0.04 -0.48 -0.48 0.00 0.00 0.00 -0.12 0.05 0.04 0.01 0.01 -0.01 -0.00 -0.06 -0.00 -0.15 0.08 0.23 0.00 -0.01 -0.01 0.04 -0.01 -0.03 0.04 0.03 0.03 0.00 -0.02 0.01 0.06 0.00 0.10 0.05 -0.10 -0.02 -0.05 0.00 -0.17 -0.17 0.03 0.16 0.00 0.25 0.00 -0.06 -0.21 0.06 0.00 0.01 0.01 -0.01 0.02 0.04 -0.01 0.05 0.01 -0.04 0.48 0.13 -0.01 -0.00 0.01 0.03 0.03 -0.02 -0.03 -0.07 -0.12 0.00 0.02 -0.06 -0.09 -0.12 0.10 0.17 0.02 -0.08 -0.01 -0.01 -0.01 0.32 -0.10 -0.33 -0.01 -0.01 -0.02 -0.04 0.09 0.06 0.06 -0.04 0.03 0.01 0.03 0.00 0.08 -0.34 -0.09 0.04 0.01 0.23 0.03 -0.01 0.01 -0.37 -0.11 -0.06 -0.19 -0.03 -0.01 0.07 0.02 -0.03 0.10 -0.04 0.05 -0.06 0.04 -0.01 -0.05 0.04 0.07 -0.00 -0.02 -0.02 -0.01 -0.05 -0.01 -0.02 0.02 -0.01 -0.04 0.47 0.13 -0.00 -0.01 0.02 -0.07 0.16 -0.10 0.04 0.07 0.09 0.03 -0.02 0.04 0.02 -0.10 -0.10 -0.27 -0.09 0.01 -0.00 -0.01 0.00 0.31 -0.09 -0.31 -0.00 -0.01 -0.02 -0.01 0.19 0.05 0.07 -0.05 0.19 -0.00 0.02 0.01 0.06 -0.29 -0.07 0.02 -0.00 0.20 0.02 0.00 0.00 -0.31 -0.09 -0.09 -0.19 0.01 -0.00 -0.05 -0.01 0.02 -0.09 0.04 -0.04 0.06 -0.03 0.01 0.03 -0.04 -0.06 0.00 0.01 -0.01 -0.02 -0.00 0.02 0.01 -0.04 -0.03 0.06 0.34 0.15 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.02 0.01 -0.01 -0.01 0.01 0.03 -0.03 -0.06 0.03 -0.06 -0.04 -0.04 -0.02 -0.00 0.01 0.29 -0.09 -0.28 0.00 0.01 0.03 0.04 -0.11 -0.09 0.08 -0.02 -0.36 0.01 -0.02 0.00 -0.14 0.47 0.16 -0.13 -0.10 -0.36 -0.00 -0.04 0.00 0.19 0.01 -0.13 0.02 0.17 0.06 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.05 0.00 0.04 -0.08 -0.02 0.01 0.11 0.04 0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.00 -0.07 -0.00 0.02 -0.06 -0.07 0.08 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.14 -0.05 -0.08 0.02 0.00 -0.03 -0.02 -0.14 0.02 -0.43 0.20 0.73 -0.01 -0.02 0.01 -0.06 0.17 0.07 0.12 0.18 -0.16 -0.01 -0.01 -0.00 0.16 0.03 -0.02 -0.00 0.04 0.02 -0.00 0.01 -0.01 0.02 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.00 0.02 -0.00 0.00 -0.15 -0.08 0.23 -0.15 0.09 -0.23 0.41 -0.05 0.21 0.00 0.00 0.01 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.07 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.00 0.06 -0.00 -0.17 0.00 -0.00 -0.01 -0.01 0.04 0.03 0.03 -0.02 0.03 -0.03 -0.00 -0.01 0.46 0.11 -0.21 0.01 -0.05 0.35 -0.04 -0.01 -0.00 0.34 0.10 0.06 0.23 0.04 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.11 -0.01 -0.04 0.04 -0.03 -0.06 0.19 0.03 -0.02 -0.02 0.02 0.06 0.07 -0.07 -0.01 -0.04 -0.01 0.08 0.02 0.01 0.40 0.50 -0.48 0.30 0.17 0.13 0.01 -0.02 0.00 -0.21 0.12 -0.20 0.01 0.00 -0.00 0.00 -0.02 -0.01 -0.06 0.03 0.09 0.00 -0.01 0.00 0.02 0.12 0.01 -0.02 -0.02 -0.05 0.01 -0.01 0.00 -0.08 -0.03 -0.05 -0.02 0.05 0.02 0.00 -0.01 0.02 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.01 0.02 0.02 0.00 -0.00 -0.00 0.09 0.02 -0.16 0.07 -0.02 0.14 -0.25 0.20 -0.07 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.03 0.01 0.05 0.00 -0.01 0.03 0.09 0.12 -0.10 -0.00 0.07 0.11 0.00 0.00 0.01 0.09 -0.03 -0.07 -0.01 -0.00 -0.00 -0.02 0.04 0.03 0.06 -0.04 -0.07 0.00 0.00 -0.00 -0.11 -0.34 -0.01 0.09 0.09 0.12 -0.02 -0.01 -0.00 0.72 0.19 0.08 -0.12 -0.04 -0.01 0.00 -0.02 -0.00 0.04 -0.00 0.01 -0.01 0.05 -0.04 -0.02 -0.04 -0.02 -0.00 -0.00 -0.01 -0.08 -0.07 0.12 -0.05 -0.04 -0.17 0.25 -0.12 0.10 0.00 -0.01 0.01 -0.02 0.07 -0.04 -0.09 0.04 0.18 -0.03 -0.02 0.11 0.07 0.05 -0.09 -0.12 0.10 0.25 -0.00 -0.01 -0.00 -0.16 0.07 -0.03 0.00 -0.00 0.00 0.01 -0.06 -0.02 -0.07 0.03 0.08 0.00 -0.00 0.01 0.08 0.29 0.02 -0.05 -0.04 -0.12 0.03 -0.01 0.00 -0.62 -0.18 -0.06 0.10 0.02 0.01 0.01 -0.05 -0.02 0.16 -0.02 0.03 -0.01 0.17 -0.11 -0.06 -0.13 -0.07 -0.00 0.00 -0.03 -0.09 0.18 0.21 0.08 0.03 0.13 0.53 -0.16 0.25 -0.01 -0.00 0.00 0.03 -0.02 0.01 0.02 -0.02 -0.00 -0.11 0.01 -0.21 0.07 0.13 -0.08 -0.07 0.04 0.08 -0.03 -0.00 0.00 0.13 -0.06 -0.08 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.03 0.01 0.01 -0.42 -0.34 0.15 0.02 0.04 -0.17 -0.01 0.02 -0.02 -0.01 0.02 0.13 0.05 -0.13 -0.06 0.02 -0.04 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.02 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.05 -0.43 -0.18 -0.09 0.28 0.16 0.14 0.02 0.09 0.02 -0.00 0.01 -0.06 0.09 -0.05 -0.02 0.02 -0.01 0.47 0.06 0.15 -0.10 -0.21 0.09 0.04 -0.03 -0.07 -0.01 0.00 0.01 -0.28 0.15 -0.18 0.01 0.01 0.00 0.01 -0.08 -0.02 -0.09 0.05 0.06 0.02 0.00 0.00 -0.21 -0.15 0.08 -0.14 -0.19 -0.06 -0.00 0.01 -0.01 0.07 0.03 0.05 -0.01 -0.04 -0.02 -0.03 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.02 0.00 -0.10 -0.08 0.14 -0.33 -0.16 0.23 -0.03 0.12 0.00 -0.00 0.01 -0.01 0.04 -0.03 -0.02 0.04 -0.00 -0.18 -0.06 0.51 0.02 0.00 -0.04 0.27 -0.09 -0.20 -0.01 -0.00 0.01 -0.13 0.07 -0.13 -0.01 -0.01 0.00 -0.02 0.10 0.04 0.12 -0.07 -0.12 -0.00 -0.00 0.01 -0.08 -0.10 0.03 0.27 0.38 -0.08 -0.00 0.01 -0.00 -0.01 0.01 0.04 0.03 -0.04 -0.02 -0.02 0.07 -0.05 0.02 -0.00 0.01 0.00 -0.04 0.04 -0.01 -0.02 -0.01 -0.00 0.02 0.02 0.01 -0.09 -0.06 0.04 -0.13 -0.07 -0.02 0.10 0.02 0.02 0.01 0.00 -0.03 0.05 -0.02 0.04 -0.03 -0.06 -0.03 0.03 -0.04 -0.14 -0.24 0.15 -0.27 0.22 0.25 0.01 -0.02 0.01 -0.41 0.21 -0.22 -0.01 -0.02 0.00 -0.01 0.14 0.03 0.10 -0.06 -0.05 -0.01 -0.02 0.01 0.05 0.08 -0.00 0.32 0.43 -0.08 0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.02 0.07 0.02 0.04 -0.11 0.14 -0.04 0.01 -0.01 -0.01 0.05 -0.04 0.00 0.02 0.00 -0.01 -0.00 0.00 0.08 -0.24 -0.35 -0.00 0.07 0.16 0.13 -0.18 0.01 -0.02 -0.00 -0.01 0.03 -0.08 0.04 -0.01 -0.00 -0.01 0.36 0.02 0.26 0.06 0.13 -0.05 0.01 0.10 0.09 -0.04 0.04 -0.00 0.49 -0.25 0.23 -0.01 -0.01 -0.00 -0.01 0.06 0.02 0.04 -0.02 -0.01 -0.01 -0.02 -0.00 0.10 0.11 -0.03 0.16 0.22 -0.01 0.00 0.00 -0.00 -0.11 -0.03 -0.01 0.04 0.01 0.00 0.06 -0.05 0.02 -0.03 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.01 0.00 0.01 0.04 -0.01 -0.01 -0.07 0.04 -0.05 0.02 -0.01 0.00 0.09 0.04 0.01 0.00 -0.00 -0.07 0.09 -0.05 -0.08 -0.01 0.15 -0.04 -0.07 0.02 -0.09 -0.19 0.12 -0.25 0.12 0.32 0.02 -0.02 0.01 -0.32 0.17 -0.17 -0.01 -0.00 0.00 -0.01 -0.06 -0.01 -0.00 0.03 -0.02 -0.00 -0.01 0.01 -0.04 -0.04 0.02 -0.06 -0.06 0.02 -0.00 -0.00 0.00 0.07 0.03 0.01 -0.00 -0.02 -0.00 0.50 -0.09 -0.46 -0.16 0.03 0.01 -0.03 -0.03 0.05 -0.01 0.05 0.06 0.01 -0.00 -0.00 0.02 -0.07 -0.06 0.06 -0.29 -0.33 -0.01 -0.03 -0.02 -0.00 0.00 -0.00 0.02 -0.03 0.02 0.01 0.01 -0.04 -0.26 -0.08 0.54 -0.02 -0.01 0.02 0.02 0.12 0.07 -0.00 0.01 0.00 0.07 -0.03 0.04 0.01 0.01 -0.00 0.01 -0.09 -0.03 -0.09 0.06 0.09 0.02 0.05 0.00 -0.05 -0.15 -0.00 -0.34 -0.45 0.07 -0.00 0.00 -0.00 0.05 0.01 0.01 -0.02 -0.01 -0.01 0.05 -0.08 0.07 -0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.30 -0.14 0.47 -0.27 0.14 -0.40 -0.23 0.02 -0.14 -0.00 0.00 -0.00 0.03 -0.04 0.02 -0.03 0.02 -0.00 0.19 0.03 -0.03 -0.00 0.00 -0.01 0.18 -0.14 -0.20 0.02 0.01 -0.01 0.11 -0.05 0.14 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.01 0.01 0.02 -0.01 0.01 -0.18 -0.10 0.08 0.12 0.14 -0.11 -0.00 -0.00 0.00 0.05 0.01 -0.00 -0.03 -0.01 -0.00 0.17 0.11 0.14 -0.04 0.00 -0.01 -0.01 -0.00 -0.01 -0.04 -0.06 -0.04 0.01 -0.00 0.00 0.28 0.22 -0.40 0.24 -0.04 0.50 0.22 -0.00 0.13 0.00 0.00 0.00 0.02 -0.00 0.00 -0.01 0.00 -0.01 -0.20 -0.02 -0.10 -0.01 -0.03 -0.01 0.12 -0.09 -0.12 -0.02 -0.01 0.01 -0.15 0.07 -0.16 0.00 0.00 -0.00 -0.01 -0.05 0.00 -0.03 0.03 0.06 -0.02 0.00 -0.02 0.19 0.12 -0.09 -0.14 -0.17 0.13 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.04 0.01 0.00 0.15 0.14 0.13 -0.03 -0.00 -0.01 -0.01 -0.01 -0.00 -0.04 -0.07 -0.04 -0.00 0.01 0.00 -0.03 -0.13 -0.03 -0.02 -0.04 -0.13 0.01 -0.03 -0.01 -0.00 0.00 0.00 0.03 -0.02 0.00 0.05 -0.08 -0.03 0.03 -0.01 0.14 -0.00 -0.01 -0.01 -0.48 0.48 0.62 -0.00 0.01 -0.00 0.06 -0.03 0.03 0.00 0.00 -0.00 -0.00 -0.04 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.06 -0.05 0.02 -0.02 -0.03 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 -0.05 -0.01 -0.03 0.24 -0.04 0.01 -0.02 0.01 0.01 -0.03 0.01 -0.01 -0.05 -0.01 0.01 -0.02 -0.07 -0.19 0.22 0.46 0.08 0.29 0.51 -0.09 0.05 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.08 0.54 -0.01 -0.02 0.01 -0.02 0.08 0.07 0.01 -0.01 -0.01 -0.05 0.02 0.03 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.05 0.10 -0.02 0.03 0.03 0.07 0.00 -0.01 -0.00 -0.00 -0.00 0.03 -0.02 0.06 0.02 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.04 -0.00 -0.02 -0.05 0.04 0.07 0.04 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.03 0.00 0.03 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.11 -0.00 0.01 -0.00 -0.01 -0.07 0.01 0.07 -0.03 0.04 0.00 -0.00 -0.01 -0.06 0.02 0.03 0.01 -0.01 0.08 0.02 -0.03 -0.06 -0.08 -0.01 0.73 -0.17 0.59 0.15 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.07 0.01 -0.01 0.04 0.02 -0.04 -0.11 -0.06 -0.02 0.04 0.02 0.37 -0.22 0.09 -0.00 0.00 0.00 -0.07 -0.01 -0.01 0.02 -0.37 -0.36 0.00 -0.01 -0.01 0.00 0.01 0.01 0.04 0.02 -0.12 -0.02 0.04 -0.02 -0.08 -0.42 0.04 0.43 -0.20 0.21 0.01 -0.01 -0.01 -0.09 0.07 0.05 0.03 0.02 0.12 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.06 0.02 0.02 -0.05 -0.01 0.02 0.07 0.03 0.02 -0.04 -0.02 -0.37 0.22 -0.09 0.00 -0.00 -0.00 0.07 0.01 0.02 -0.02 0.37 0.36 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.07 -0.02 0.04 -0.02 -0.08 -0.44 0.04 0.44 -0.21 0.22 0.00 -0.00 -0.00 -0.03 0.03 0.02 0.00 0.01 0.03 -0.00 0.00 0.01 0.01 -0.00 -0.10 0.02 -0.08 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.10 0.01 0.02 -0.12 0.03 0.15 0.40 0.19 -0.01 0.01 0.00 0.13 -0.10 0.04 -0.00 0.00 0.00 0.18 0.03 0.01 0.00 -0.13 -0.12 -0.00 0.00 0.00 -0.00 -0.02 -0.04 -0.17 -0.02 0.48 -0.00 0.01 0.00 -0.01 -0.10 0.00 0.08 -0.03 0.04 -0.02 0.01 0.04 0.30 -0.22 -0.17 -0.10 0.00 -0.44 -0.00 0.00 0.00 0.05 0.01 -0.03 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.04 -0.05 0.01 0.02 -0.06 0.15 0.37 0.19 -0.00 0.00 -0.00 0.04 -0.04 0.02 0.00 0.00 -0.00 -0.04 -0.00 -0.01 0.00 -0.03 -0.03 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.14 -0.03 0.45 0.00 -0.01 -0.00 0.01 0.08 0.00 -0.06 0.02 -0.03 0.02 -0.01 -0.04 -0.36 0.26 0.20 0.10 -0.01 0.52 -0.00 0.00 0.01 0.01 -0.00 -0.13 0.03 -0.10 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.00 -0.01 -0.01 0.41 0.13 0.20 -0.49 -0.04 -0.03 -0.08 -0.04 -0.00 0.00 0.00 0.04 -0.02 0.01 -0.01 -0.00 0.00 0.65 0.10 0.02 -0.00 -0.07 -0.05 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.02 0.03 -0.14 0.00 -0.00 -0.00 0.00 0.03 0.00 -0.03 0.01 -0.00 0.00 0.00 -0.01 -0.08 0.07 0.04 -0.02 -0.06 0.19 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.01 0.35 0.56 -0.21 -0.42 0.39 -0.30 0.06 0.00 0.05 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.08 -0.07 0.23 -0.00 -0.03 -0.02 -0.00 0.02 0.01 -0.00 -0.01 0.01 -0.06 0.03 -0.07 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.07 -0.03 0.03 0.05 0.05 -0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 0.01 0.42 -0.13 0.22 0.70 0.40 -0.29 0.01 -0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.04 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.03 0.02 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 -0.00 0.03 0.01 -0.06 0.06 -0.03 -0.04 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.05 -0.04 0.70 -0.25 0.38 -0.37 -0.25 0.18 0.01 -0.00 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.24 -0.04 -0.02 0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.04 0.05 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.03 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.05 -0.02 0.19 -0.06 0.10 -0.15 -0.09 0.07 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.14 0.94 0.09 0.04 -0.02 0.02 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.05 -0.04 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 -0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.07 0.01 0.00 0.01 -0.00 0.03 -0.01 0.01 -0.04 -0.11 -0.00 -0.05 0.04 0.01 -0.04 0.02 -0.05 0.78 -0.59 -0.13 0.00 -0.00 0.00 -0.01 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.02 -0.04 -0.00 0.00 -0.00 -0.05 -0.04 0.07 0.01 -0.00 0.00 0.01 0.03 0.03 -0.00 -0.00 0.00 -0.01 0.05 0.00 -0.13 0.05 -0.06 -0.00 0.01 -0.00 -0.02 -0.05 -0.01 0.40 0.88 0.14 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 0.05 0.01 -0.00 0.00 -0.00 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.11 -0.07 0.21 -0.05 0.02 -0.02 -0.04 -0.07 -0.11 0.00 0.00 -0.00 0.00 -0.03 -0.00 0.75 -0.26 0.35 0.01 -0.02 0.02 0.00 -0.00 -0.01 0.05 0.12 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.05 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.04 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.09 0.34 -0.02 -0.00 -0.03 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 -0.08 -0.05 0.16 0.02 -0.01 0.01 0.02 0.03 0.04 -0.00 -0.00 0.00 -0.00 0.03 0.00 -0.29 0.10 -0.14 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.04 -0.01 0.01 0.02 -0.00 0.07 0.00 0.03 -0.19 -0.37 -0.01 -0.01 0.00 -0.02 0.12 -0.05 0.26 -0.05 0.04 0.00 0.01 -0.04 -0.01 -0.19 0.72 -0.04 -0.00 -0.06 0.15 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.10 -0.06 0.18 0.01 -0.01 0.00 0.01 0.02 0.03 0.00 -0.00 0.00 -0.00 0.03 0.00 -0.21 0.07 -0.10 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.03 -0.01 -0.02 -0.05 0.00 -0.15 -0.00 -0.07 0.39 0.77 0.03 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.07 -0.05 -0.01 0.00 -0.02 -0.00 -0.08 0.32 -0.02 -0.00 -0.03 0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.03 -0.01 0.02 -0.33 -0.21 0.62 0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.09 0.03 -0.04 -0.00 0.00 -0.00 0.02 0.02 -0.04 -0.03 -0.07 -0.03 0.00 0.01 -0.00 0.03 0.00 0.01 -0.09 -0.17 -0.01 0.02 -0.01 0.03 -0.26 0.10 -0.55 -0.03 0.03 0.02 -0.00 0.01 0.00 0.03 -0.10 0.01 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.25 -0.15 0.46 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.02 0.01 -0.03 -0.02 -0.06 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 -0.02 0.01 -0.04 0.30 -0.12 0.64 0.04 -0.03 -0.02 -0.01 0.02 0.00 0.10 -0.39 0.03 -0.00 0.02 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.05 0.06 -0.01 0.04 -0.04 -0.00 0.02 0.00 -0.02 0.01 -0.01 0.16 -0.68 0.70 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.03 -0.05 0.18 0.57 0.77 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.13 -0.06 0.04 -0.01 0.05 -0.05 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 0.00 0.05 -0.16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 -0.01 -0.01 0.03 0.09 0.13 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.03 -0.06 0.05 -0.17 -0.02 -0.03 -0.28 0.93 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.00 -0.03 0.88 -0.10 0.42 0.05 0.16 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 11.00931 18.99840 18.99840 18.99840 194.07847 2527.48946 2628.92026 3933.32396 0.93254 0.36097 0.00799 -0.36063 0.93228 -0.02849 -0.01773 0.02369 0.99956 asymmetric 1 0.03427 0.03295 0.02202 0.71404 0.68650 0.45883 500816.9 41.20 61.99 63.98 88.59 106.66 130.43 141.40 176.74 219.39 228.49 247.03 269.30 283.92 299.88 330.07 361.88 366.10 374.96 455.83 480.11 514.00 525.19 534.62 567.50 569.99 594.57 622.03 717.21 726.22 750.67 774.22 869.17 889.33 951.62 1015.01 1073.80 1075.05 1117.74 1171.40 1236.28 1349.13 1387.67 1413.51 1429.08 1588.71 1596.96 1683.67 2065.51 2329.62 2369.63 2371.85 2426.30 2451.82 2574.17 2667.25 3301.86 3659.43 4315.73 4906.23 4983.57 5203.16 5216.15 5241.49 5272.87 5320.70 5548.75 5582.09 5585.10 5603.31 0.190751 0.210546 0.211490 0.142858 -859.841287 -859.821492 -859.820548 -859.889180 132.119 68.365 144.449 0.000 0.000 0.000 0.889 2.981 41.695 0.889 2.981 31.636 130.342 62.403 71.118 1 0.593 1.984 5.922 2 0.595 1.980 5.112 3 0.595 1.980 5.049 4 0.597 1.973 4.406 5 0.599 1.966 4.041 6 0.602 1.956 3.646 7 0.604 1.950 3.488 8 0.610 1.930 3.055 9 0.619 1.900 2.641 10 0.621 1.893 2.564 11 0.626 1.877 2.417 12 0.632 1.857 2.256 13 0.637 1.844 2.158 14 0.642 1.828 2.057 15 0.652 1.796 1.884 16 0.663 1.760 1.720 17 0.665 1.755 1.700 18 0.669 1.745 1.658 19 0.704 1.641 1.326 20 0.715 1.608 1.242 21 0.732 1.560 1.134 22 0.738 1.544 1.101 23 0.743 1.531 1.073 24 0.761 1.482 0.983 25 0.763 1.478 0.977 26 0.777 1.441 0.915 27 0.793 1.400 0.851 28 0.854 1.253 0.662 29 0.860 1.239 0.646 30 0.877 1.202 0.606 31 0.893 1.166 0.569 32 0.963 1.023 0.443 33 0.978 0.994 0.420 0.195012e-65 -65.709938 -151.302725 0.107000e+23 22.029383 50.724529 0.100273e-79 -79.998817 -184.204084 1 0.723018e+01 0.859149 1.978264 2 0.480114e+01 0.681344 1.568853 3 0.465094e+01 0.667541 1.537070 4 0.335331e+01 0.525474 1.209949 5 0.278051e+01 0.444125 1.022635 6 0.226783e+01 0.355611 0.818823 7 0.208886e+01 0.319908 0.736616 8 0.166253e+01 0.220770 0.508342 9 0.132882e+01 0.123467 0.284294 10 0.127349e+01 0.104994 0.241758 11 0.117312e+01 0.069342 0.159665 12 0.107039e+01 0.029541 0.068021 13 0.101145e+01 0.004944 0.011385 14 0.953530e+00 -0.020665 -0.047584 15 0.858776e+00 -0.066120 -0.152247 16 0.775409e+00 -0.110469 -0.254365 17 0.765394e+00 -0.116115 -0.267365 18 0.745073e+00 -0.127801 -0.294273 19 0.594465e+00 -0.225874 -0.520094 20 0.558655e+00 -0.252856 -0.582223 21 0.514002e+00 -0.289036 -0.665529 22 0.500438e+00 -0.300649 -0.692271 23 0.489435e+00 -0.310305 -0.714503 24 0.453711e+00 -0.343221 -0.790295 25 0.451168e+00 -0.345662 -0.795916 26 0.427088e+00 -0.369483 -0.850766 27 0.402282e+00 -0.395469 -0.910601 28 0.330148e+00 -0.481291 -1.108213 29 0.324238e+00 -0.489137 -1.126279 30 0.308882e+00 -0.510207 -1.174794 31 0.294952e+00 -0.530249 -1.220944 32 0.246129e+00 -0.608837 -1.401898 33 0.237062e+00 -0.625138 -1.439432 0.550179e+08 7.740504 17.823170 1 0.774745e+01 0.889159 2.047364 2 0.532710e+01 0.726491 1.672808 3 0.517774e+01 0.714140 1.644369 4 0.389039e+01 0.589993 1.358508 5 0.332511e+01 0.521806 1.201503 6 0.282229e+01 0.450602 1.037550 7 0.264786e+01 0.422896 0.973753 8 0.223609e+01 0.349490 0.804730 9 0.191978e+01 0.283251 0.652210 10 0.186813e+01 0.271406 0.624935 11 0.177523e+01 0.249254 0.573929 12 0.168141e+01 0.225674 0.519633 13 0.162829e+01 0.211731 0.487528 14 0.157667e+01 0.197741 0.455316 15 0.149373e+01 0.174272 0.401275 16 0.142264e+01 0.153094 0.352512 17 0.141424e+01 0.150522 0.346589 18 0.139729e+01 0.145287 0.334536 19 0.127678e+01 0.106116 0.244342 20 0.124973e+01 0.096816 0.222928 21 0.121708e+01 0.085318 0.196451 22 0.120742e+01 0.081857 0.188483 23 0.119968e+01 0.079064 0.182052 24 0.117517e+01 0.070100 0.161412 25 0.117346e+01 0.069469 0.159959 26 0.115757e+01 0.063549 0.146327 27 0.114174e+01 0.057567 0.132554 28 0.109916e+01 0.041063 0.094550 29 0.109593e+01 0.039782 0.091601 30 0.108771e+01 0.036515 0.084079 31 0.108051e+01 0.033630 0.077437 32 0.105730e+01 0.024197 0.055715 33 0.105335e+01 0.022574 0.051978 0.100000e+01 0.000000 0.000000 0.106272e+09 8.026420 18.481515 0.183003e+07 6.262459 14.419844 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8929 -1.1932 0.8900 1.7359 -65.4365 -76.1045 -58.9517 4.0523 8.1488 -12.3473 1.3944 -9.2736 7.8792 4.0523 8.1488 -12.3473 -70.3212 0.3917 27.9528 9.5403 16.2075 5.3819 3.9957 -5.0585 8.2045 1.3705 -1121.6779 -1261.4531 -346.9932 46.5384 126.7140 8.1660 -87.4588 16.5673 -85.2443 -444.8603 -280.1949 -218.0915 21.4241 8.5223 -3.1033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.032038 4.025E-9 1.409E-5 0.1907511 0.2105457 -859.8214923 -859.8205481 -859.8891803 -6.897746,4.6690039,2.2287421,-10.5303454,-4.6245983,1.4379448 C01 [X(B1F3H14O7)] 0.2386174 0.0122681 -0.6397796 -0.9802881 0.1110234 0.0469944 0.1179313 -0.8451043 0.2169629 0.049631 0.2361191 -1.0806527 0.6447007 -0.4814127 0.1781887 -0.4893497 0.9635868 -0.1850533 0.1456573 -0.1387583 0.308331 0.2470966 0.0267793 -0.0498535 0.0273197 0.3207826 -0.113093 -0.0282625 -0.1891776 1.4481881 0.3435235 -0.0370346 0.0399514 -0.0291232 0.2511028 0.0355463 0.0551548 0.0514064 0.5687074 -0.6553069 0.0906972 0.0830604 0.0874126 -0.652445 0.1760488 0.082201 0.1739027 -0.7470337 0.2247679 -0.0770404 -0.0038026 -0.0293802 0.2787032 -0.0357457 -0.0157227 -0.0541743 0.3442381 -0.9351575 -0.183666 -0.1630566 -0.2168235 -0.8918968 -0.0538195 -0.1748875 -0.050485 -0.9620605 0.9851769 0.3294607 -0.2178217 0.3092312 0.4155546 -0.0728545 -0.2168134 -0.0784734 0.3157111 0.3466718 -0.1730306 0.1037676 -0.1930134 0.4602417 -0.1730696 0.0779424 -0.1368658 0.3954907 0.2276387 0.0109109 0.0259563 -0.0106706 0.2956952 -0.0078427 0.0004392 -0.0085631 0.3141515 -0.8502468 0.1711892 0.0341963 0.1913041 -0.8530776 0.1804334 0.04468 0.1262095 -0.7661841 0.5817276 0.1365315 -0.1993058 0.1252518 0.3449216 -0.1597535 -0.1869426 -0.1728358 0.4624328 -0.7038283 -0.0865668 -0.0623406 -0.0911368 -0.6002067 0.0589477 -0.1013397 0.0933899 -0.775485 0.2049777 0.0626119 -0.0122593 0.0310933 0.2869152 0.0214476 0.0317922 0.0009928 0.3501379 0.279369 0.0984418 -0.1034431 0.0828101 0.4138721 -0.1724953 -0.0546157 -0.1948524 0.5712245 -0.8271688 0.0942129 -0.0407774 0.0685669 -0.6290387 0.1039169 -0.0387113 0.1627331 -1.082172 0.3177522 -0.0923122 -0.0509327 -0.0671663 0.5367954 -0.0541468 -0.0435756 -0.055303 0.2896907 0.8455612 -0.0695846 0.2205429 -0.0547935 0.2790668 -0.0715227 0.1733047 -0.0731726 0.3524932 -0.7054639 0.1250053 0.0673794 0.1152129 -0.6241146 0.0775203 0.0517437 0.0686353 -0.7307587 0.5999957 -0.0940298 -0.1694773 -0.1054722 0.2781684 0.0034409 -0.1721836 0.0000436 0.3724456 0.3123629 -0.053973 -0.0422203 -0.0175005 0.2508422 -0.0546933 -0.0102441 -0.0408436 0.2922471 1.9350181 0.0332971 0.1094111 0.1236688 1.8000954 -0.0749288 0.0820317 -0.0867082 1.8946902 -0.753194 0.1642921 -0.1895295 0.1785812 -0.6898619 0.2789812 -0.1951715 0.3055715 -0.8378692 -1.0087369 0.1435216 0.319344 0.1659411 -0.5258763 -0.110853 0.3607169 -0.0947428 -0.7386416 -0.6769494 -0.2493243 0.076028 -0.3198952 -0.8647221 0.1866256 0.0831753 0.155952 -0.5593224 76.7017552|-2.5064355|72.5323865|-1.0018505|-5.5348443|76.2648837 0.000005528 -0.000013618 -0.000030997 -0.000021101 -0.000000572 0.000004299 -0.000008648 0.000008057 0.000032794 -0.000005204 0.000007460 -0.000006943 0.000011709 -0.000023513 0.000014430 -0.000003723 -0.000003209 0.000003243 -0.000018912 -0.000025651 0.000005981 0.000017319 0.000013785 0.000004016 0.000000365 0.000009729 -0.000010073 0.000014957 0.000017521 -0.000002600 0.000025759 -0.000014893 0.000009224 -0.000021613 0.000023746 -0.000012382 0.000035254 0.000005153 -0.000003538 -0.000013373 0.000000486 0.000004364 -0.000009969 0.000008279 0.000005897 0.000009510 -0.000011522 -0.000021362 0.000001011 0.000005264 0.000007133 -0.000021782 -0.000002654 0.000000291 0.000006003 0.000002664 0.000007910 -0.000006134 -0.000010324 -0.000010992 -0.000003212 0.000001240 -0.000004564 -0.000043287 0.000009630 -0.000003489 0.000017544 -0.000013204 -0.000001953 0.000023651 0.000005110 0.000008234 0.000008350 0.000001035 0.000001076 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2907,1.6199,.7998;1.9403,.8357,1.0107;1.3298,1.7578,-.2385;2.7129,-.8433,.298;.6624,-1.5642,2.6103;.2674,-2.4384,2.5347;-.9406,.4372,1.3862;.3722,1.2655,1.0302;-.0311,-.9421,2.3218;-1.6191,.873,1.9125;2.7041,-.4425,1.1849;2.1191,-1.0101,1.7359;-1.1388,1.7203,-2.5613;-1.6816,2.433,-2.9093;-1.6821,1.2491,-1.9034;1.419,1.771,-1.7016;1.7636,.8938,-1.9429;.5163,1.8257,-2.0956;2.0153,-1.0194,-1.5175;1.0762,-1.1492,-1.2889;2.2459,-1.6992,-2.1583;-1.5485,-.3597,.2907;-2.4197,.4547,-.4758;-.4606,-.762,-.5418;-2.2116,-1.4645,.7928; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2907,1.6199,.7998;1.9403,.8357,1.0107;1.3298,1.7578,-.2385;2.7129,-.8433,.298;.6624,-1.5642,2.6103;.2674,-2.4384,2.5347;-.9406,.4372,1.3862;.3722,1.2655,1.0302;-.0311,-.9421,2.3218;-1.6191,.873,1.9125;2.7041,-.4425,1.1849;2.1191,-1.0101,1.7359;-1.1388,1.7203,-2.5613;-1.6816,2.433,-2.9093;-1.6821,1.2491,-1.9034;1.419,1.771,-1.7016;1.7636,.8938,-1.9429;.5163,1.8257,-2.0956;2.0153,-1.0194,-1.5175;1.0762,-1.1492,-1.2889;2.2459,-1.6992,-2.1583;-1.5485,-.3597,.2907;-2.4197,.4547,-.4758;-.4606,-.762,-.5418;-2.2116,-1.4645,.7928; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 825.7440742236 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0272421336 0.000000 1.039969 0.000000 1.048146 1.668415 0.000000 2.888215 1.980829 2.994419 0.000000 3.716320 3.154523 4.426842 3.173516 0.000000 4.530619 3.980000 5.140771 3.678012 0.962247 0.000000 2.592498 2.932443 3.088429 4.021448 2.841400 3.323765 0.000000 1.011100 1.626125 1.664032 3.234560 3.253979 3.999195 1.592515 0.000000 3.259972 2.960702 3.961942 3.411036 0.975217 1.540526 1.898738 2.589338 0.000000 3.203558 3.672069 3.755780 4.931416 3.410595 3.861540 0.962953 2.213076 2.446261 0.000000 2.529692 1.499095 2.959044 0.973291 2.731011 3.426776 3.754701 2.894657 3.003846 4.577090 0.000000 2.911957 1.991160 3.490374 1.564622 1.787060 2.471184 3.402747 2.954393 2.229595 4.189462 0.983863 0.000000 4.148439 4.798210 3.389844 5.439048 6.385732 6.726162 4.155548 3.922828 5.671035 4.578597 5.786117 6.044416 0.000000 4.822184 5.571059 4.081435 6.350830 7.206829 7.560871 4.794182 4.593559 6.440582 5.068297 6.653222 6.919450 0.961124 0.000000 4.035121 4.667409 3.478858 5.342297 5.812430 6.090519 3.468506 3.581350 5.037834 3.834898 5.624689 5.726896 0.974721 1.553607 0.000000 2.509254 2.916033 1.465894 3.536517 5.503503 6.082058 4.108702 2.968855 5.064768 4.806091 3.857804 4.476730 2.698932 3.392783 3.151224 0.000000 2.876290 2.959426 1.959482 2.990011 5.290149 5.778459 4.313205 3.303512 4.977852 5.129018 3.528887 4.157477 3.080473 3.895197 3.464158 0.972814 0.000000 3.004202 3.557665 2.028599 4.204486 5.801532 6.299490 4.021584 3.178810 5.241544 4.640270 4.548887 5.029006 1.722593 2.421123 2.280855 0.986496 1.564428 0.000000 3.586235 3.136693 3.133536 1.952877 4.377879 4.635601 4.392126 3.796278 4.351332 5.343715 2.847836 3.255064 4.306276 5.246323 4.354965 2.859375 1.976073 3.267411 0.000000 3.475178 3.158287 3.101430 2.300179 3.942990 4.115326 3.706828 3.421253 3.782375 4.647919 3.044531 3.202572 3.841790 4.802482 3.706411 2.969133 2.252617 3.132795 0.975224 0.000000 4.547496 4.069641 4.059117 2.642808 5.026478 5.146371 5.223207 4.739976 5.082282 6.174649 3.600917 3.956773 4.828199 5.750188 4.917953 3.596515 2.646325 3.926899 0.962274 1.557743 0.000000 3.498434 3.757557 3.612330 4.288816 3.423367 3.557259 1.484880 2.622444 2.601432 2.038321 4.346368 3.995386 3.553620 4.249382 2.723968 4.161213 4.186907 3.838446 4.050410 3.163494 4.710589 0.000000 4.092875 4.622157 3.976605 5.350437 4.806126 4.965206 2.378049 3.274103 3.934876 2.553379 5.460356 5.257156 2.755344 3.221928 1.792539 4.239252 4.454765 3.622616 4.788261 3.931272 5.407201 1.417610 0.000000 3.246618 3.275267 3.106045 3.283808 3.440958 3.578393 2.320725 2.697334 2.901253 3.168418 3.619230 3.450276 3.271133 4.159862 2.718528 3.360762 3.106776 3.172530 2.673695 1.752136 3.288896 1.427724 2.307077 0.000000 4.666800 4.751429 4.897773 4.988117 3.401900 3.182477 2.363071 3.766283 2.713956 2.658693 5.036022 4.455394 4.747981 5.401557 3.861713 5.465481 5.370932 5.158366 4.837539 3.904096 5.350955 1.382825 2.309903 2.310869 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4853,-1.222,-1.7157;1.3314,-1.4641,-1.1616;-.3149,-1.7182,-1.2552;1.9849,-1.9207,.6517;2.9732,1.0041,-.083;3.1278,1.5751,.676;.3426,1.2962,-1.1163;.3567,-.2293,-1.5732;2.1244,1.3009,-.4604;.181,1.9663,-1.7888;2.4387,-1.6726,-.1728;2.8105,-.7744,-.0209;-3.2284,-.5165,-.0068;-4.0871,-.401,-.4226;-2.8027,.3603,.0069;-1.3408,-2.3929,-.4545;-.9337,-2.5272,.4187;-2.1068,-1.789,-.3069;.3954,-2.0021,1.7835;.1503,-1.0592,1.7394;.3624,-2.2588,2.7103;-.3881,1.6144,.1365;-1.7639,1.8136,-.1415;-.2593,.4565,.9618;.1596,2.7202,.7606; 0.7140450 0.6864952 0.4588336 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.32D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032038015505 -860.032038016 1 8.574109884347e+02 -3.691603977685e+03 1.148444119144e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT60.300S Mon Apr 24 21:55:21 2023 -24.65460 -24.64860 -24.63445 -19.18928 -19.16887 -19.14919 -19.14665 -19.14665 -19.14560 -19.14128 -6.86355 -1.20387 -1.16357 -1.15481 -1.09715 -1.05825 -1.04364 -1.03794 -1.03328 -1.02841 -1.02179 -0.60241 -0.59619 -0.58536 -0.57673 -0.56376 -0.56205 -0.55886 -0.54916 -0.53184 -0.50503 -0.50364 -0.46369 -0.44773 -0.44097 -0.43267 -0.42707 -0.41963 -0.41470 -0.40857 -0.40027 -0.39216 -0.39131 -0.37198 -0.37087 -0.36316 -0.34781 -0.34664 -0.34255 -0.33999 -0.33330 -0.02246 -0.00004 0.00682 0.03212 0.04158 0.06857 0.07386 0.07592 0.09424 0.09806 0.10171 0.11429 0.12926 0.13129 0.13732 0.14211 0.14871 0.15361 0.15669 0.16620 0.17532 0.17957 0.18305 0.19366 0.20106 0.21540 0.21649 0.21849 0.21996 0.22508 0.22943 0.24028 0.24250 0.25192 0.25765 0.25946 0.26514 0.26922 0.27388 0.27761 0.29037 0.29335 0.29467 0.30968 0.31098 0.31770 0.32883 0.33773 0.34548 0.34938 0.36794 0.38580 0.38887 0.40011 0.42167 0.43367 0.45239 0.46606 0.47377 0.47618 0.48958 0.49511 0.50914 0.51939 0.53351 0.53566 0.54593 0.55754 0.56218 0.57603 0.58561 0.59540 0.59950 0.61221 0.61707 0.63136 0.64295 0.66487 0.67587 0.76916 0.91071 0.91427 0.94007 0.94567 0.95275 0.96574 0.96669 0.98258 0.99849 1.00127 1.01192 1.01693 1.02702 1.03079 1.03605 1.04637 1.06303 1.07909 1.09351 1.11212 1.11675 1.14038 1.17948 1.20832 1.23862 1.25091 1.26942 1.27194 1.29002 1.30616 1.31465 1.33014 1.34754 1.35097 1.35242 1.35656 1.37139 1.38395 1.38738 1.40003 1.41274 1.42373 1.43163 1.44295 1.45493 1.46215 1.47062 1.50188 1.51100 1.52254 1.52773 1.53626 1.55107 1.55991 1.57425 1.59002 1.62471 1.63782 1.65005 1.67382 1.68653 1.71031 1.71523 1.74372 1.76764 1.77769 1.79276 1.83520 1.84461 1.94285 1.99112 2.00223 2.02089 2.03464 2.08326 2.09696 2.14530 2.15016 2.16629 2.19749 2.23267 2.26148 2.28485 2.30183 2.34389 2.37167 2.38933 2.40393 2.43368 2.45637 2.46884 2.50839 2.50967 2.62300 2.62875 2.65824 2.67178 2.70365 2.72147 2.73851 2.76808 2.78824 2.84336 2.91908 3.05062 3.06459 3.08606 3.10159 3.11029 3.12157 3.12542 3.14347 3.15075 3.16865 3.17816 3.19579 3.20609 3.28317 3.28683 3.29016 3.30195 3.30364 3.32435 3.33249 3.49677 3.49983 3.65831 3.67064 3.69998 3.71669 3.72960 3.77696 3.79811 3.80647 3.82116 3.83782 3.84542 3.85344 3.86659 3.87752 3.88803 3.89488 3.90234 3.91121 3.91656 3.92160 3.96680 3.97393 4.08860 4.23226 4.25511 4.37355 4.64989 4.71257 4.94825 4.95741 4.97606 4.99159 5.00095 5.07378 5.16749 5.30893 5.32858 5.37455 5.37749 5.39872 5.43857 5.54365 5.62974 5.63095 5.64428 5.67336 5.67490 5.70308 5.75640 6.30991 6.35514 6.38489 6.39547 6.42969 6.47708 6.49991 6.63268 6.72293 14.56618 49.86346 49.86984 49.87536 49.88266 49.91128 49.94723 49.96121 66.83056 66.84375 66.85675 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.611752 0.405619 0.470906 0.344646 -0.621762 0.276552 -0.843613 0.445097 0.342032 0.301043 -0.646268 0.388682 -0.646975 0.289422 0.318361 -0.676872 0.322136 0.423251 -0.649949 0.298045 0.313631 0.973575 -0.377535 -0.464455 -0.373817 -0.00000 -0.8929 -1.1932 0.8900 1.7359 -65.4365 -76.1045 -58.9517 4.0523 8.1488 -12.3473 1.3944 -9.2736 7.8792 4.0523 8.1488 -12.3473 -70.3213 0.3917 27.9528 9.5403 16.2075 5.3819 3.9957 -5.0585 8.2045 1.3705 -1121.6777 -1261.4531 -346.9932 46.5384 126.7141 8.1661 -87.4588 16.5673 -85.2443 -444.8603 -280.1948 -218.0915 21.4241 8.5223 -3.1033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.032038 RMSD=5.013e-09 Dipole=0.2386169,0.0122677,-0.6397796 Quadrupole=-6.8977419,4.6690023,2.2287397,-10.5303471,-4.624598,1.4379445 PG=C01 [X(B1F3H14O7)] 0 1.290675456 1.6198973528 0.799803923 0 1.9403051728 0.8356552684 1.0107097305 0 1.3298255422 1.7578429462 -0.2384874242 0 2.7129281343 -0.8432651356 0.2979930211 0 0.6623808494 -1.5641907352 2.6102915237 0 0.2674111172 -2.4383780114 2.5346941345 0 -0.940576485 0.4372432616 1.386223971 0 0.3721527076 1.2655403244 1.0301744637 0 -0.0310553993 -0.9421056631 2.3218380333 0 -1.6191158773 0.8730229874 1.9124935001 0 2.704053629 -0.4424824721 1.1848919189 0 2.1190936196 -1.0101119905 1.7358959886 0 -1.1387960477 1.720287582 -2.5613174894 0 -1.6816124034 2.4330179164 -2.9093469624 0 -1.6820908058 1.2490533715 -1.9034040868 0 1.4190458686 1.7710095066 -1.701604484 0 1.7635791617 0.8938216061 -1.942862194 0 0.5162865693 1.8256884392 -2.0955723226 0 2.0153060914 -1.0194387985 -1.5174996222 0 1.0761798655 -1.1492426241 -1.2889081237 0 2.245857755 -1.6992488698 -2.1583397049 0 -1.5485324519 -0.3596874561 0.2907055713 0 -2.4196906733 0.4546898057 -0.4757738694 0 -0.4606476556 -0.762026114 -0.5417765464 0 -2.2115640282 -1.4644652587 0.7927601878 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2907,1.6199,.7998;1.9403,.8357,1.0107;1.3298,1.7578,-.2385;2.7129,-.8433,.298;.6624,-1.5642,2.6103;.2674,-2.4384,2.5347;-.9406,.4372,1.3862;.3722,1.2655,1.0302;-.0311,-.9421,2.3218;-1.6191,.873,1.9125;2.7041,-.4425,1.1849;2.1191,-1.0101,1.7359;-1.1388,1.7203,-2.5613;-1.6816,2.433,-2.9093;-1.6821,1.2491,-1.9034;1.419,1.771,-1.7016;1.7636,.8938,-1.9429;.5163,1.8257,-2.0956;2.0153,-1.0194,-1.5175;1.0762,-1.1492,-1.2889;2.2459,-1.6992,-2.1583;-1.5485,-.3597,.2907;-2.4197,.4547,-.4758;-.4606,-.762,-.5418;-2.2116,-1.4645,.7928; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 825.7440742236 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0272421336 0.000000 1.039969 0.000000 1.048146 1.668415 0.000000 2.888215 1.980829 2.994419 0.000000 3.716320 3.154523 4.426842 3.173516 0.000000 4.530619 3.980000 5.140771 3.678012 0.962247 0.000000 2.592498 2.932443 3.088429 4.021448 2.841400 3.323765 0.000000 1.011100 1.626125 1.664032 3.234560 3.253979 3.999195 1.592515 0.000000 3.259972 2.960702 3.961942 3.411036 0.975217 1.540526 1.898738 2.589338 0.000000 3.203558 3.672069 3.755780 4.931416 3.410595 3.861540 0.962953 2.213076 2.446261 0.000000 2.529692 1.499095 2.959044 0.973291 2.731011 3.426776 3.754701 2.894657 3.003846 4.577090 0.000000 2.911957 1.991160 3.490374 1.564622 1.787060 2.471184 3.402747 2.954393 2.229595 4.189462 0.983863 0.000000 4.148439 4.798210 3.389844 5.439048 6.385732 6.726162 4.155548 3.922828 5.671035 4.578597 5.786117 6.044416 0.000000 4.822184 5.571059 4.081435 6.350830 7.206829 7.560871 4.794182 4.593559 6.440582 5.068297 6.653222 6.919450 0.961124 0.000000 4.035121 4.667409 3.478858 5.342297 5.812430 6.090519 3.468506 3.581350 5.037834 3.834898 5.624689 5.726896 0.974721 1.553607 0.000000 2.509254 2.916033 1.465894 3.536517 5.503503 6.082058 4.108702 2.968855 5.064768 4.806091 3.857804 4.476730 2.698932 3.392783 3.151224 0.000000 2.876290 2.959426 1.959482 2.990011 5.290149 5.778459 4.313205 3.303512 4.977852 5.129018 3.528887 4.157477 3.080473 3.895197 3.464158 0.972814 0.000000 3.004202 3.557665 2.028599 4.204486 5.801532 6.299490 4.021584 3.178810 5.241544 4.640270 4.548887 5.029006 1.722593 2.421123 2.280855 0.986496 1.564428 0.000000 3.586235 3.136693 3.133536 1.952877 4.377879 4.635601 4.392126 3.796278 4.351332 5.343715 2.847836 3.255064 4.306276 5.246323 4.354965 2.859375 1.976073 3.267411 0.000000 3.475178 3.158287 3.101430 2.300179 3.942990 4.115326 3.706828 3.421253 3.782375 4.647919 3.044531 3.202572 3.841790 4.802482 3.706411 2.969133 2.252617 3.132795 0.975224 0.000000 4.547496 4.069641 4.059117 2.642808 5.026478 5.146371 5.223207 4.739976 5.082282 6.174649 3.600917 3.956773 4.828199 5.750188 4.917953 3.596515 2.646325 3.926899 0.962274 1.557743 0.000000 3.498434 3.757557 3.612330 4.288816 3.423367 3.557259 1.484880 2.622444 2.601432 2.038321 4.346368 3.995386 3.553620 4.249382 2.723968 4.161213 4.186907 3.838446 4.050410 3.163494 4.710589 0.000000 4.092875 4.622157 3.976605 5.350437 4.806126 4.965206 2.378049 3.274103 3.934876 2.553379 5.460356 5.257156 2.755344 3.221928 1.792539 4.239252 4.454765 3.622616 4.788261 3.931272 5.407201 1.417610 0.000000 3.246618 3.275267 3.106045 3.283808 3.440958 3.578393 2.320725 2.697334 2.901253 3.168418 3.619230 3.450276 3.271133 4.159862 2.718528 3.360762 3.106776 3.172530 2.673695 1.752136 3.288896 1.427724 2.307077 0.000000 4.666800 4.751429 4.897773 4.988117 3.401900 3.182477 2.363071 3.766283 2.713956 2.658693 5.036022 4.455394 4.747981 5.401557 3.861713 5.465481 5.370932 5.158366 4.837539 3.904096 5.350955 1.382825 2.309903 2.310869 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4853,-1.222,-1.7157;1.3314,-1.4641,-1.1616;-.3149,-1.7182,-1.2552;1.9849,-1.9207,.6517;2.9732,1.0041,-.083;3.1278,1.5751,.676;.3426,1.2962,-1.1163;.3567,-.2293,-1.5732;2.1244,1.3009,-.4604;.181,1.9663,-1.7888;2.4387,-1.6726,-.1728;2.8105,-.7744,-.0209;-3.2284,-.5165,-.0068;-4.0871,-.401,-.4226;-2.8027,.3603,.0069;-1.3408,-2.3929,-.4545;-.9337,-2.5272,.4187;-2.1068,-1.789,-.3069;.3954,-2.0021,1.7835;.1503,-1.0592,1.7394;.3624,-2.2588,2.7103;-.3881,1.6144,.1365;-1.7639,1.8136,-.1415;-.2593,.4565,.9618;.1596,2.7202,.7606; 0.7140450 0.6864952 0.4588336 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.32D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032038015505 -860.032038016 1 8.574109884347e+02 -3.691603977685e+03 1.148444119144e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6268 162.56 0.0344 0.000 51 52 0.66645 51 54 0.18838 -859.751758259 2 Singlet-A 7.7895 159.17 0.0177 0.000 49 52 0.63538 49 53 -0.20655 50 52 0.19200 3 Singlet-A 7.8408 158.13 0.0216 0.000 49 52 -0.18414 50 52 0.61472 50 54 -0.25127 4 Singlet-A 8.0087 154.81 0.0900 0.000 48 52 0.65547 51 53 -0.12862 5 Singlet-A 8.0567 153.89 0.0237 0.000 47 52 0.65793 6 Singlet-A 8.2442 150.39 0.0181 0.000 46 52 0.60206 46 53 0.28772 7 Singlet-A 8.4077 147.47 0.0015 0.000 48 52 0.15636 51 53 0.64250 51 54 -0.16514 8 Singlet-A 8.4871 146.09 0.0132 0.000 47 52 -0.15698 47 54 -0.13430 48 52 -0.10152 50 52 0.23492 50 53 0.26454 50 54 0.48766 50 55 0.14913 51 54 0.13401 9 Singlet-A 8.4948 145.95 0.0064 0.000 45 52 0.10738 49 52 0.13964 49 53 0.29305 50 54 -0.15102 51 52 -0.15600 51 53 0.13219 51 54 0.48633 51 55 -0.19920 10 Singlet-A 8.5236 145.46 0.0092 0.000 49 52 0.16634 49 53 0.53986 49 55 -0.10023 50 53 0.11210 51 53 -0.19438 51 54 -0.27892 11 Singlet-A 8.6290 143.68 0.0252 0.000 45 52 0.45956 45 53 -0.10760 49 53 -0.17512 50 53 0.45056 12 Singlet-A 8.6420 143.47 0.0080 0.000 44 52 -0.23381 45 52 0.41881 47 53 -0.15940 50 53 -0.41511 50 54 0.17721 13 Singlet-A 8.6878 142.71 0.0009 0.000 44 52 0.60233 45 52 0.22867 46 52 0.17098 46 53 -0.10263 48 53 -0.13336 14 Singlet-A 8.7547 141.62 0.0025 0.000 44 52 0.13549 47 53 -0.16588 48 53 0.65315 15 Singlet-A 8.7996 140.90 0.0020 0.000 47 53 0.64292 48 53 0.12988 50 53 -0.14160 50 54 0.12823 16 Singlet-A 8.8116 140.71 0.0024 0.000 49 54 0.68860 17 Singlet-A 8.9267 138.89 0.0034 0.000 47 52 0.10998 47 53 -0.10921 47 54 0.51832 48 54 0.36041 50 54 0.22480 18 Singlet-A 8.9863 137.97 0.0039 0.000 47 54 -0.36668 48 54 0.53087 48 55 -0.11767 51 54 -0.16921 51 55 -0.12556 19 Singlet-A 9.0829 136.50 0.0093 0.000 44 52 0.16413 46 52 -0.28806 46 53 0.58974 20 Singlet-A 9.2009 134.75 0.0119 0.000 43 52 0.64680 45 53 -0.15454 PT4183.899S Mon Apr 24 22:04:08 2023 -24.65460 -24.64860 -24.63445 -19.18928 -19.16887 -19.14919 -19.14665 -19.14665 -19.14560 -19.14128 -6.86355 -1.20387 -1.16357 -1.15481 -1.09715 -1.05825 -1.04364 -1.03794 -1.03328 -1.02841 -1.02179 -0.60241 -0.59619 -0.58536 -0.57673 -0.56376 -0.56205 -0.55886 -0.54916 -0.53184 -0.50503 -0.50364 -0.46369 -0.44773 -0.44097 -0.43267 -0.42707 -0.41963 -0.41470 -0.40857 -0.40027 -0.39216 -0.39131 -0.37198 -0.37087 -0.36316 -0.34781 -0.34664 -0.34255 -0.33999 -0.33330 -0.02246 -0.00004 0.00682 0.03212 0.04158 0.06857 0.07386 0.07592 0.09424 0.09806 0.10171 0.11429 0.12926 0.13129 0.13732 0.14211 0.14871 0.15361 0.15669 0.16620 0.17532 0.17957 0.18305 0.19366 0.20106 0.21540 0.21649 0.21849 0.21996 0.22508 0.22943 0.24028 0.24250 0.25192 0.25765 0.25946 0.26514 0.26922 0.27388 0.27761 0.29037 0.29335 0.29467 0.30968 0.31098 0.31770 0.32883 0.33773 0.34548 0.34938 0.36794 0.38580 0.38887 0.40011 0.42167 0.43367 0.45239 0.46606 0.47377 0.47618 0.48958 0.49511 0.50914 0.51939 0.53351 0.53566 0.54593 0.55754 0.56218 0.57603 0.58561 0.59540 0.59950 0.61221 0.61707 0.63136 0.64295 0.66487 0.67587 0.76916 0.91071 0.91427 0.94007 0.94567 0.95275 0.96574 0.96669 0.98258 0.99849 1.00127 1.01192 1.01693 1.02702 1.03079 1.03605 1.04637 1.06303 1.07909 1.09351 1.11212 1.11675 1.14038 1.17948 1.20832 1.23862 1.25091 1.26942 1.27194 1.29002 1.30616 1.31465 1.33014 1.34754 1.35097 1.35242 1.35656 1.37139 1.38395 1.38738 1.40003 1.41274 1.42373 1.43163 1.44295 1.45493 1.46215 1.47062 1.50188 1.51100 1.52254 1.52773 1.53626 1.55107 1.55991 1.57425 1.59002 1.62471 1.63782 1.65005 1.67382 1.68653 1.71031 1.71523 1.74372 1.76764 1.77769 1.79276 1.83520 1.84461 1.94285 1.99112 2.00223 2.02089 2.03464 2.08326 2.09696 2.14530 2.15016 2.16629 2.19749 2.23267 2.26148 2.28485 2.30183 2.34389 2.37167 2.38933 2.40393 2.43368 2.45637 2.46884 2.50839 2.50967 2.62300 2.62875 2.65824 2.67178 2.70365 2.72147 2.73851 2.76808 2.78824 2.84336 2.91908 3.05062 3.06459 3.08606 3.10159 3.11029 3.12157 3.12542 3.14347 3.15075 3.16865 3.17816 3.19579 3.20609 3.28317 3.28683 3.29016 3.30195 3.30364 3.32435 3.33249 3.49677 3.49983 3.65831 3.67064 3.69998 3.71669 3.72960 3.77696 3.79811 3.80647 3.82116 3.83782 3.84542 3.85344 3.86659 3.87752 3.88803 3.89488 3.90234 3.91121 3.91656 3.92160 3.96680 3.97393 4.08860 4.23226 4.25511 4.37355 4.64989 4.71257 4.94825 4.95741 4.97606 4.99159 5.00095 5.07378 5.16749 5.30893 5.32858 5.37455 5.37749 5.39872 5.43857 5.54365 5.62974 5.63095 5.64428 5.67336 5.67490 5.70308 5.75640 6.30991 6.35514 6.38489 6.39547 6.42969 6.47708 6.49991 6.63268 6.72293 14.56618 49.86346 49.86984 49.87536 49.88266 49.91128 49.94723 49.96121 66.83056 66.84375 66.85675 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.611752 0.405619 0.470906 0.344646 -0.621762 0.276552 -0.843613 0.445097 0.342032 0.301043 -0.646268 0.388682 -0.646975 0.289422 0.318361 -0.676872 0.322136 0.423251 -0.649949 0.298045 0.313631 0.973575 -0.377535 -0.464455 -0.373817 0.00000 -0.8929 -1.1932 0.8900 1.7359 -65.4365 -76.1045 -58.9517 4.0523 8.1488 -12.3473 1.3944 -9.2736 7.8792 4.0523 8.1488 -12.3473 -70.3213 0.3917 27.9528 9.5403 16.2075 5.3819 3.9957 -5.0585 8.2045 1.3705 -1121.6777 -1261.4531 -346.9932 46.5384 126.7141 8.1661 -87.4588 16.5673 -85.2443 -444.8603 -280.1948 -218.0915 21.4241 8.5223 -3.1033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.032038 RMSD=5.014e-09 PG=C01 [X(B1F3H14O7)] 0 1.290675456 1.6198973528 0.799803923 0 1.9403051728 0.8356552684 1.0107097305 0 1.3298255422 1.7578429462 -0.2384874242 0 2.7129281343 -0.8432651356 0.2979930211 0 0.6623808494 -1.5641907352 2.6102915237 0 0.2674111172 -2.4383780114 2.5346941345 0 -0.940576485 0.4372432616 1.386223971 0 0.3721527076 1.2655403244 1.0301744637 0 -0.0310553993 -0.9421056631 2.3218380333 0 -1.6191158773 0.8730229874 1.9124935001 0 2.704053629 -0.4424824721 1.1848919189 0 2.1190936196 -1.0101119905 1.7358959886 0 -1.1387960477 1.720287582 -2.5613174894 0 -1.6816124034 2.4330179164 -2.9093469624 0 -1.6820908058 1.2490533715 -1.9034040868 0 1.4190458686 1.7710095066 -1.701604484 0 1.7635791617 0.8938216061 -1.942862194 0 0.5162865693 1.8256884392 -2.0955723226 0 2.0153060914 -1.0194387985 -1.5174996222 0 1.0761798655 -1.1492426241 -1.2889081237 0 2.245857755 -1.6992488698 -2.1583397049 0 -1.5485324519 -0.3596874561 0.2907055713 0 -2.4196906733 0.4546898057 -0.4757738694 0 -0.4606476556 -0.762026114 -0.5417765464 0 -2.2115640282 -1.4644652587 0.7927601878 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2907,1.6199,.7998;1.9403,.8357,1.0107;1.3298,1.7578,-.2385;2.7129,-.8433,.298;.6624,-1.5642,2.6103;.2674,-2.4384,2.5347;-.9406,.4372,1.3862;.3722,1.2655,1.0302;-.0311,-.9421,2.3218;-1.6191,.873,1.9125;2.7041,-.4425,1.1849;2.1191,-1.0101,1.7359;-1.1388,1.7203,-2.5613;-1.6816,2.433,-2.9093;-1.6821,1.2491,-1.9034;1.419,1.771,-1.7016;1.7636,.8938,-1.9429;.5163,1.8257,-2.0956;2.0153,-1.0194,-1.5175;1.0762,-1.1492,-1.2889;2.2459,-1.6992,-2.1583;-1.5485,-.3597,.2907;-2.4197,.4547,-.4758;-.4606,-.762,-.5418;-2.2116,-1.4645,.7928; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 825.7440742236 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0272421336 0.000000 1.039969 0.000000 1.048146 1.668415 0.000000 2.888215 1.980829 2.994419 0.000000 3.716320 3.154523 4.426842 3.173516 0.000000 4.530619 3.980000 5.140771 3.678012 0.962247 0.000000 2.592498 2.932443 3.088429 4.021448 2.841400 3.323765 0.000000 1.011100 1.626125 1.664032 3.234560 3.253979 3.999195 1.592515 0.000000 3.259972 2.960702 3.961942 3.411036 0.975217 1.540526 1.898738 2.589338 0.000000 3.203558 3.672069 3.755780 4.931416 3.410595 3.861540 0.962953 2.213076 2.446261 0.000000 2.529692 1.499095 2.959044 0.973291 2.731011 3.426776 3.754701 2.894657 3.003846 4.577090 0.000000 2.911957 1.991160 3.490374 1.564622 1.787060 2.471184 3.402747 2.954393 2.229595 4.189462 0.983863 0.000000 4.148439 4.798210 3.389844 5.439048 6.385732 6.726162 4.155548 3.922828 5.671035 4.578597 5.786117 6.044416 0.000000 4.822184 5.571059 4.081435 6.350830 7.206829 7.560871 4.794182 4.593559 6.440582 5.068297 6.653222 6.919450 0.961124 0.000000 4.035121 4.667409 3.478858 5.342297 5.812430 6.090519 3.468506 3.581350 5.037834 3.834898 5.624689 5.726896 0.974721 1.553607 0.000000 2.509254 2.916033 1.465894 3.536517 5.503503 6.082058 4.108702 2.968855 5.064768 4.806091 3.857804 4.476730 2.698932 3.392783 3.151224 0.000000 2.876290 2.959426 1.959482 2.990011 5.290149 5.778459 4.313205 3.303512 4.977852 5.129018 3.528887 4.157477 3.080473 3.895197 3.464158 0.972814 0.000000 3.004202 3.557665 2.028599 4.204486 5.801532 6.299490 4.021584 3.178810 5.241544 4.640270 4.548887 5.029006 1.722593 2.421123 2.280855 0.986496 1.564428 0.000000 3.586235 3.136693 3.133536 1.952877 4.377879 4.635601 4.392126 3.796278 4.351332 5.343715 2.847836 3.255064 4.306276 5.246323 4.354965 2.859375 1.976073 3.267411 0.000000 3.475178 3.158287 3.101430 2.300179 3.942990 4.115326 3.706828 3.421253 3.782375 4.647919 3.044531 3.202572 3.841790 4.802482 3.706411 2.969133 2.252617 3.132795 0.975224 0.000000 4.547496 4.069641 4.059117 2.642808 5.026478 5.146371 5.223207 4.739976 5.082282 6.174649 3.600917 3.956773 4.828199 5.750188 4.917953 3.596515 2.646325 3.926899 0.962274 1.557743 0.000000 3.498434 3.757557 3.612330 4.288816 3.423367 3.557259 1.484880 2.622444 2.601432 2.038321 4.346368 3.995386 3.553620 4.249382 2.723968 4.161213 4.186907 3.838446 4.050410 3.163494 4.710589 0.000000 4.092875 4.622157 3.976605 5.350437 4.806126 4.965206 2.378049 3.274103 3.934876 2.553379 5.460356 5.257156 2.755344 3.221928 1.792539 4.239252 4.454765 3.622616 4.788261 3.931272 5.407201 1.417610 0.000000 3.246618 3.275267 3.106045 3.283808 3.440958 3.578393 2.320725 2.697334 2.901253 3.168418 3.619230 3.450276 3.271133 4.159862 2.718528 3.360762 3.106776 3.172530 2.673695 1.752136 3.288896 1.427724 2.307077 0.000000 4.666800 4.751429 4.897773 4.988117 3.401900 3.182477 2.363071 3.766283 2.713956 2.658693 5.036022 4.455394 4.747981 5.401557 3.861713 5.465481 5.370932 5.158366 4.837539 3.904096 5.350955 1.382825 2.309903 2.310869 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4853,-1.222,-1.7157;1.3314,-1.4641,-1.1616;-.3149,-1.7182,-1.2552;1.9849,-1.9207,.6517;2.9732,1.0041,-.083;3.1278,1.5751,.676;.3426,1.2962,-1.1163;.3567,-.2293,-1.5732;2.1244,1.3009,-.4604;.181,1.9663,-1.7888;2.4387,-1.6726,-.1728;2.8105,-.7744,-.0209;-3.2284,-.5165,-.0068;-4.0871,-.401,-.4226;-2.8027,.3603,.0069;-1.3408,-2.3929,-.4545;-.9337,-2.5272,.4187;-2.1068,-1.789,-.3069;.3954,-2.0021,1.7835;.1503,-1.0592,1.7394;.3624,-2.2588,2.7103;-.3881,1.6144,.1365;-1.7639,1.8136,-.1415;-.2593,.4565,.9618;.1596,2.7202,.7606; 0.7140450 0.6864952 0.4588336 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 2.82D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.037619786374 -860.076006613582 -0.038386827208 -860.076196478659 -0.000189865077 -860.076486228373 -0.000289749714 -860.076503579672 -0.000017351300 -860.076504892800 -0.000001313128 -860.076504991840 -0.000000099040 -860.076505006523 -0.000000014683 -860.076505006603 -0.000000000080 -860.076505006729 -0.000000000126 -860.076505007 10 8.572723861195e+02 -3.691829968924e+03 1.148764245707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1832.900S Mon Apr 24 22:07:58 2023 -24.65072 -24.64521 -24.63124 -19.18783 -19.16643 -19.14610 -19.14521 -19.14517 -19.14478 -19.13986 -6.85131 -1.19823 -1.15867 -1.14998 -1.09463 -1.05486 -1.04133 -1.03543 -1.02966 -1.02581 -1.01868 -0.59790 -0.59330 -0.58308 -0.57268 -0.56044 -0.55985 -0.55659 -0.54659 -0.52733 -0.50025 -0.49893 -0.46179 -0.44608 -0.44002 -0.43118 -0.42441 -0.41805 -0.41170 -0.40787 -0.39872 -0.39007 -0.38912 -0.36966 -0.36836 -0.36143 -0.34755 -0.34641 -0.34026 -0.33910 -0.33284 -0.02155 0.00030 0.00728 0.03139 0.04084 0.06769 0.07283 0.07455 0.09404 0.09774 0.10028 0.11327 0.12756 0.13046 0.13500 0.13990 0.14747 0.15143 0.15542 0.16508 0.17256 0.17635 0.18054 0.19001 0.19773 0.21026 0.21141 0.21375 0.21603 0.22219 0.22343 0.23269 0.23671 0.24580 0.25036 0.25424 0.26052 0.26325 0.26813 0.27160 0.28190 0.28673 0.28942 0.29803 0.29962 0.30589 0.31672 0.32645 0.33746 0.34138 0.35754 0.37425 0.37722 0.38420 0.39556 0.41121 0.42397 0.42830 0.43346 0.44894 0.46263 0.46770 0.47405 0.48314 0.48648 0.49075 0.50453 0.50768 0.51303 0.52151 0.52923 0.54183 0.54594 0.55033 0.56258 0.56827 0.58196 0.58651 0.59175 0.60347 0.61362 0.63974 0.64835 0.65959 0.68066 0.68386 0.69199 0.69943 0.72492 0.73015 0.73471 0.74267 0.74874 0.76997 0.77659 0.80134 0.80579 0.81213 0.82941 0.83995 0.84595 0.86112 0.87410 0.88201 0.88672 0.89940 0.90956 0.91530 0.91708 0.92870 0.93411 0.95012 0.95477 0.96278 0.96839 0.97288 0.97925 0.98554 1.00961 1.01220 1.01581 1.03186 1.03463 1.04242 1.04748 1.06335 1.07532 1.07964 1.09350 1.10619 1.11438 1.11869 1.12638 1.13649 1.14826 1.15408 1.16643 1.17314 1.17910 1.18529 1.20983 1.21338 1.22261 1.23782 1.24788 1.25055 1.25300 1.26229 1.27906 1.28074 1.29314 1.30183 1.31503 1.32704 1.33514 1.34487 1.35596 1.36612 1.37022 1.38350 1.38626 1.39785 1.40645 1.41124 1.42822 1.43422 1.44301 1.44716 1.45677 1.46524 1.47174 1.47867 1.50437 1.51354 1.52856 1.53468 1.55221 1.56984 1.57535 1.58005 1.59673 1.60101 1.61895 1.63419 1.64339 1.65879 1.66512 1.69925 1.70714 1.71850 1.72984 1.75036 1.76742 1.77447 1.78073 1.78673 1.82397 1.83483 1.85485 1.87335 1.88873 1.89590 1.91697 1.94462 1.97950 1.99840 2.02179 2.03553 2.04620 2.09584 2.12262 2.14935 2.18064 2.18542 2.21738 2.26585 2.28345 2.29605 2.31465 2.36771 2.40129 2.53254 2.55235 2.59222 2.61357 2.65996 2.68287 2.68880 2.71395 2.72291 2.73527 2.75553 2.78979 2.80245 2.82608 2.84796 2.86882 2.87743 2.89532 2.96580 2.97278 2.99369 3.02114 3.05506 3.12909 3.16549 3.16777 3.19335 3.22083 3.22587 3.23365 3.25855 3.27842 3.28923 3.31314 3.33742 3.34397 3.35689 3.36699 3.37745 3.40285 3.40882 3.42060 3.42992 3.43889 3.44894 3.47325 3.47720 3.48507 3.49030 3.50036 3.50736 3.52523 3.53457 3.53989 3.54918 3.56939 3.59758 3.65237 3.76688 3.78468 3.79154 3.80370 3.83006 3.87234 3.89273 3.95512 3.97932 4.00352 4.02675 4.07324 4.07636 4.08535 4.09702 4.10031 4.15590 4.18559 4.19409 4.20080 4.25312 4.26407 4.27189 4.30167 4.30661 4.32200 4.34357 4.36979 4.38849 4.42155 4.60500 4.61418 4.63152 4.63920 4.65166 4.66347 4.67462 4.68985 4.69322 4.69623 4.70227 4.72833 4.74887 4.77079 4.77785 4.78815 4.80450 4.82874 4.84293 4.86878 4.88122 4.90717 4.93666 4.94821 4.95552 4.97739 4.98594 5.01089 5.02325 5.03966 5.05217 5.07280 5.08173 5.09185 5.11118 5.11960 5.12403 5.13682 5.15212 5.16910 5.17290 5.18978 5.20396 5.21517 5.23365 5.23895 5.25896 5.27848 5.28402 5.30411 5.30829 5.32935 5.34045 5.34863 5.36315 5.37308 5.39483 5.40391 5.42905 5.43146 5.45077 5.45774 5.47892 5.49054 5.49622 5.51357 5.51995 5.54166 5.56007 5.58411 5.59420 5.59718 5.61658 5.62286 5.63531 5.64093 5.69480 5.70466 5.71854 5.74322 5.75314 5.76929 5.77708 5.78598 5.80301 5.83171 5.90737 5.92395 5.93722 6.11319 6.41100 6.45756 6.50653 6.52198 6.53682 6.60643 6.64617 6.65037 6.65826 6.66494 6.68355 6.69297 6.71741 6.74012 6.74963 6.76016 6.83039 6.86605 6.89196 6.92395 6.93313 6.95278 6.96113 6.97097 6.97213 6.99627 7.01059 7.02419 7.03487 7.05029 7.08249 7.09885 7.11520 7.16262 7.18618 7.27015 7.35287 7.37836 7.39627 7.45513 7.49006 7.67067 8.02730 8.13586 14.32161 14.35045 14.35802 14.37433 14.38879 14.39060 14.39964 14.40363 14.41062 14.41756 14.42127 14.43527 14.43993 14.44915 14.45300 14.46212 14.46727 14.47813 14.48253 14.50530 14.58238 14.65176 14.65532 14.65850 14.67311 14.67823 14.68482 14.80994 14.87642 14.97791 15.03119 15.03497 15.04990 15.06921 15.07982 16.03501 19.33714 19.35884 19.36873 19.37140 19.38585 19.39479 19.41290 19.44057 19.46032 19.49306 19.49985 19.54615 19.60371 19.62162 19.77412 49.98241 49.99841 50.00478 50.01213 50.04199 50.06783 50.14528 67.00749 67.08142 67.12239 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.788210 0.518172 0.566807 0.318747 -0.624708 0.240182 -0.970470 0.546421 0.372667 0.270219 -0.696112 0.402282 -0.627878 0.238304 0.347613 -0.698801 0.295042 0.440717 -0.661820 0.402367 0.276091 1.039894 -0.370503 -0.396475 -0.440547 -0.00000 -0.7469 -1.4449 0.7216 1.7794 -64.6856 -74.9435 -58.6877 3.8534 7.6463 -11.7862 1.4200 -8.8379 7.4179 3.8534 7.6463 -11.7862 -66.2433 -1.9861 26.5175 9.2121 14.5970 4.7646 4.0014 -5.4333 7.4883 1.4246 -1111.9050 -1248.7208 -346.2246 46.0215 120.4124 5.8628 -84.0460 15.7502 -81.9645 -439.8606 -279.3845 -216.2678 22.1438 8.7197 -3.0877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.076505 RMSD=2.478e-09 Dipole=0.3512669,0.0701129,-0.6015094 Quadrupole=-6.5528873,4.3395207,2.2133666,-10.0232915,-4.3628099,1.3521492 PG=C01 [X(B1F3H14O7)] 0 1.290675456 1.6198973528 0.799803923 0 1.9403051728 0.8356552684 1.0107097305 0 1.3298255422 1.7578429462 -0.2384874242 0 2.7129281343 -0.8432651356 0.2979930211 0 0.6623808494 -1.5641907352 2.6102915237 0 0.2674111172 -2.4383780114 2.5346941345 0 -0.940576485 0.4372432616 1.386223971 0 0.3721527076 1.2655403244 1.0301744637 0 -0.0310553993 -0.9421056631 2.3218380333 0 -1.6191158773 0.8730229874 1.9124935001 0 2.704053629 -0.4424824721 1.1848919189 0 2.1190936196 -1.0101119905 1.7358959886 0 -1.1387960477 1.720287582 -2.5613174894 0 -1.6816124034 2.4330179164 -2.9093469624 0 -1.6820908058 1.2490533715 -1.9034040868 0 1.4190458686 1.7710095066 -1.701604484 0 1.7635791617 0.8938216061 -1.942862194 0 0.5162865693 1.8256884392 -2.0955723226 0 2.0153060914 -1.0194387985 -1.5174996222 0 1.0761798655 -1.1492426241 -1.2889081237 0 2.245857755 -1.6992488698 -2.1583397049 0 -1.5485324519 -0.3596874561 0.2907055713 0 -2.4196906733 0.4546898057 -0.4757738694 0 -0.4606476556 -0.762026114 -0.5417765464 0 -2.2115640282 -1.4644652587 0.7927601878