Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF47 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8265,1.4176,1.2235;1.6452,.812,1.342;1.023,1.9935,.3895;2.9524,-.1756,.3254;2.6812,.0193,-1.4202;3.2471,-.4674,-2.0281;-1.036,-.0333,.3634;.0521,.7942,.9198;1.8113,-.3987,-1.4932;-1.7683,-.0584,1.027;2.8533,-.1361,1.3028;2.5022,-1.0005,1.5469;-3.0154,-.078,2.1796;-3.661,-.7013,1.8295;-2.6543,-.5233,2.9536;1.2279,2.6472,-.9662;.3425,2.4648,-1.3619;1.8173,2.001,-1.3824;-1.2787,1.9247,-1.7573;-1.1691,1.3953,-2.5537;-1.3511,1.2663,-1.0446;-.7405,-1.339,-.2152;.0347,-1.1377,-1.3836;-.0024,-2.1518,.6582;-1.9198,-2.0064,-.5668; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071873/Gau-35547.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071873/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF47 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF47 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 7 7 7 9 10 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 5 11 6 9 8 10 22 23 13 12 14 15 17 18 19 20 21 23 24 25 1.0252 1.0323 1.0395 1.5362 1.519 1.7773 0.9832 0.9626 0.9679 1.4759 0.9886 1.4584 1.9273 1.6983 0.9644 0.9633 0.9631 0.9868 0.9686 1.7539 0.9626 0.973 1.4165 1.4029 1.4 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 5 4 4 6 8 8 10 2 2 4 10 10 14 3 3 17 17 17 20 7 7 7 23 23 24 9 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 11 6 9 9 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 105.7203 105.9273 103.909 163.0533 118.366 99.4361 105.2106 107.8965 120.1412 113.1849 97.4407 105.0976 104.6077 104.6529 105.9889 104.1324 99.0525 100.28 104.5005 104.5129 96.4352 104.0153 108.1131 112.2252 110.8366 107.9398 108.7614 108.8649 127.2907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 1 5 7 16 1 1 1 5 7 16 2 3 8 9 10 17 2 3 8 9 10 17 11 16 7 23 13 19 11 16 7 23 13 19 9 4 5 1 25 8 9 4 5 1 25 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.7705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.4426 176.9399 172.0947 180.9725 167.5979 179.2027 171.0976 184.5062 182.1426 179.9593 179.6517 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 11 11 5 5 4 6 8 8 22 22 8 8 8 10 10 10 3 3 18 18 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 11 11 23 23 13 13 13 13 22 22 22 22 22 22 19 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 6 9 2 12 22 22 14 15 14 15 23 24 25 23 24 25 20 21 20 21 9 9 9 116.4608 -17.097 -133.3031 93.139 -33.1797 -139.5835 74.64 -31.7639 130.5715 24.8271 21.3012 -84.4432 -170.453 -57.3743 -7.5629 100.2246 15.5434 138.1225 -173.8834 -64.0388 -38.5093 71.3352 -66.4591 52.4711 174.4254 164.1027 -76.9671 44.9872 -122.193 -16.9536 -21.2198 84.0196 64.7717 -56.8433 -174.8066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 809.9204839971 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= 1.09D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 39 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00224 0.00232 0.00321 0.00408 0.00563 0.00830 0.00995 0.01193 0.01385 0.01721 0.01922 0.02102 0.02299 0.02776 0.03236 0.03464 0.03937 0.04048 0.04592 0.04838 0.05511 0.05893 0.06030 0.06452 0.06903 0.07104 0.07354 0.07598 0.08005 0.08365 0.08844 0.09122 0.09672 0.10139 0.10478 0.11107 0.12052 0.13496 0.13801 0.14847 0.15299 0.16069 0.16650 0.17929 0.18238 0.20181 0.21017 0.22913 0.32073 0.37264 0.40199 0.40802 0.41258 0.43052 0.45535 0.49507 0.50111 0.50853 0.52654 0.52989 0.53701 0.54780 0.54801 0.54892 0.54976 0.55745 0.67270 2.24972 -1.17397039e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 1.92215 1.94419 1.95165 3.02484 2.93112 3.52829 1.85148 1.82449 1.84014 2.87159 1.86282 2.73803 3.49026 3.29656 1.83765 1.82620 1.82590 1.86133 1.85116 3.40369 1.82403 1.85289 2.70104 2.70785 2.66416 1.83499 1.81858 1.81518 2.75904 2.17344 1.64731 1.84892 1.92842 2.01561 1.96687 1.69267 1.70173 1.80816 1.86690 1.91408 1.82563 1.70911 1.70775 1.82163 1.93564 1.69025 1.83227 1.89435 1.95147 1.94988 1.87391 1.90467 1.88765 2.26033 2.94018 3.03467 3.01720 2.88741 3.15913 2.87524 3.24074 2.97402 3.16619 3.17864 3.17004 3.13946 2.05016 -0.22758 -2.34228 1.66316 -0.32040 -2.13544 1.53587 -0.27917 2.23331 0.40109 0.36905 -1.46317 -2.76625 -0.79810 -0.62190 1.11461 0.42916 2.65135 -2.99411 -1.01791 -0.69730 1.27890 -1.29242 0.77142 2.88985 2.75167 -1.46768 0.65075 -2.32168 -0.45092 -0.61745 1.25330 1.21032 -0.90204 -2.94411 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00000 0.00002 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00007 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00000 -0.00001 -0.00003 0.00003 -0.00005 0.00003 -0.00001 0.00000 0.00003 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00001 0.00008 -0.00004 -0.00005 -0.00030 0.00008 0.00078 -0.00003 -0.00000 -0.00001 0.00017 0.00000 0.00001 0.00017 0.00006 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00044 -0.00000 0.00002 0.00008 -0.00004 -0.00003 0.00014 -0.00017 -0.00006 0.00005 0.00071 -0.00025 -0.00002 0.00018 0.00016 -0.00021 -0.00006 0.00018 -0.00003 0.00008 0.00023 -0.00001 -0.00013 -0.00005 0.00000 -0.00009 -0.00030 0.00001 0.00005 -0.00003 0.00001 -0.00003 -0.00005 0.00004 0.00022 -0.00002 0.00011 -0.00002 -0.00003 0.00026 0.00039 -0.00001 -0.00013 -0.00002 0.00015 -0.00021 -0.00008 0.00008 0.00005 0.00016 0.00013 0.00018 0.00020 0.00010 0.00012 -0.00018 -0.00016 -0.00001 0.00001 -0.00025 -0.00021 -0.00005 0.00012 0.00052 0.00114 -0.00059 -0.00042 -0.00046 -0.00030 0.00012 0.00011 0.00015 -0.00009 -0.00011 -0.00007 -0.00024 -0.00032 -0.00026 -0.00035 -0.00074 -0.00072 -0.00073 -0.00000 0.00003 0.00002 -0.00002 0.00002 0.00009 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00007 -0.00006 0.00006 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00006 -0.00001 -0.00002 0.00002 -0.00000 0.00007 -0.00006 0.00003 -0.00000 -0.00008 0.00034 -0.00010 0.00002 0.00003 0.00003 -0.00006 0.00014 0.00001 0.00007 0.00006 0.00007 0.00001 -0.00005 0.00002 -0.00003 -0.00003 0.00000 0.00004 0.00002 0.00009 -0.00002 -0.00004 -0.00001 -0.00005 0.00008 -0.00008 -0.00008 0.00003 0.00023 -0.00030 0.00016 0.00022 -0.00007 0.00001 0.00019 -0.00005 0.00030 0.00013 0.00015 0.00007 0.00010 0.00008 0.00000 0.00004 -0.00003 0.00004 0.00008 0.00004 0.00008 0.00026 0.00033 -0.00028 -0.00022 0.00007 0.00037 0.00069 0.00071 0.00068 0.00070 0.00003 0.00004 0.00003 0.00001 0.00002 0.00002 -0.00005 -0.00002 -0.00000 0.00003 -0.00024 -0.00033 -0.00025 0.00008 -0.00001 -0.00004 -0.00033 0.00009 0.00088 -0.00005 -0.00001 -0.00001 0.00017 0.00001 -0.00006 0.00011 0.00012 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00050 -0.00001 -0.00000 0.00010 -0.00005 0.00004 0.00008 -0.00014 -0.00007 -0.00003 0.00105 -0.00035 -0.00000 0.00021 0.00020 -0.00026 0.00008 0.00019 0.00004 0.00014 0.00030 -0.00000 -0.00018 -0.00003 -0.00002 -0.00012 -0.00030 0.00005 0.00008 0.00006 -0.00001 -0.00007 -0.00006 -0.00000 0.00031 -0.00010 0.00003 0.00001 0.00020 -0.00004 0.00055 0.00022 -0.00020 -0.00002 0.00034 -0.00027 0.00022 0.00021 0.00020 0.00024 0.00023 0.00026 0.00020 0.00014 0.00008 -0.00014 -0.00009 0.00003 0.00009 0.00000 0.00012 -0.00032 -0.00010 0.00059 0.00151 0.00011 0.00029 0.00022 0.00040 0.00015 0.00015 0.00018 -0.00008 -0.00008 -0.00005 -0.00029 -0.00034 -0.00027 -0.00032 -0.00098 -0.00105 -0.00097 1.92223 1.94418 1.95161 3.02452 2.93122 3.52917 1.85143 1.82448 1.84013 2.87176 1.86283 2.73797 3.49037 3.29668 1.83767 1.82619 1.82589 1.86137 1.85115 3.40318 1.82402 1.85289 2.70114 2.70780 2.66420 1.83507 1.81844 1.81511 2.75901 2.17449 1.64696 1.84891 1.92862 2.01581 1.96661 1.69276 1.70191 1.80820 1.86704 1.91438 1.82562 1.70893 1.70772 1.82161 1.93552 1.68996 1.83231 1.89443 1.95153 1.94988 1.87384 1.90461 1.88765 2.26063 2.94008 3.03471 3.01721 2.88761 3.15909 2.87578 3.24096 2.97382 3.16617 3.17899 3.16977 3.13968 2.05037 -0.22738 -2.34204 1.66339 -0.32014 -2.13523 1.53601 -0.27908 2.23317 0.40101 0.36908 -1.46308 -2.76625 -0.79798 -0.62223 1.11451 0.42975 2.65286 -2.99400 -1.01762 -0.69708 1.27930 -1.29227 0.77156 2.89003 2.75159 -1.46777 0.65070 -2.32197 -0.45127 -0.61772 1.25298 1.20934 -0.90309 -2.94509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000018 0.001793 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.750119e-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 4 5 5 7 7 7 9 10 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 5 11 6 9 8 10 22 23 13 12 14 15 17 18 19 20 21 23 24 25 1.0172 1.0288 1.0328 1.6007 1.5511 1.8671 0.9798 0.9655 0.9738 1.5196 0.9858 1.4489 1.847 1.7445 0.9724 0.9664 0.9662 0.985 0.9796 1.8012 0.9652 0.9805 1.4293 1.4329 1.4098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 5 4 4 6 8 8 10 2 2 4 10 10 14 3 3 17 17 17 20 7 7 7 23 23 24 9 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 11 6 9 9 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 105.1372 104.197 104.002 158.0816 124.5287 94.3838 105.9352 110.49 115.486 112.6934 96.9831 97.5017 103.5997 106.9656 109.6687 104.6007 97.925 97.847 104.3715 110.9038 96.8443 104.9812 108.5383 111.811 111.7201 107.3671 109.1295 108.1544 129.5071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 1 5 7 16 1 1 1 5 7 2 3 8 9 10 17 2 3 8 9 10 11 16 7 23 13 19 11 16 7 23 13 9 4 5 1 25 8 9 4 5 1 25 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.4599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.874 172.873 165.4365 181.005 164.7389 185.6808 170.3987 181.4091 182.1229 181.6298 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 2 2 3 3 3 3 8 8 2 2 8 8 11 11 5 5 4 6 8 8 22 22 8 8 8 10 10 10 3 3 18 18 7 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 16 16 16 16 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 11 11 23 23 13 13 13 13 22 22 22 22 22 22 19 19 19 19 23 23 10 22 10 22 4 12 4 12 17 18 17 18 6 9 2 12 22 22 14 15 14 15 23 24 25 23 24 25 20 21 20 21 9 9 117.4656 -13.0395 -134.2027 95.2922 -18.3577 -122.3515 87.9987 -15.9951 127.9592 22.981 21.1449 -83.8332 -158.4946 -45.728 -35.6325 63.8623 24.5891 151.9113 -171.5497 -58.3221 -39.9523 73.2753 -74.0501 44.1989 165.5761 157.6591 -84.0919 37.2853 -133.0224 -25.8361 -35.3776 71.8088 69.346 -51.6833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263863732 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8265,1.4176,1.2235;1.6452,.812,1.342;1.023,1.9935,.3895;2.9524,-.1756,.3254;2.6812,.0193,-1.4202;3.2471,-.4674,-2.0281;-1.036,-.0333,.3634;.0521,.7942,.9198;1.8112,-.3987,-1.4933;-1.7683,-.0584,1.027;2.8533,-.1361,1.3028;2.5022,-1.0005,1.5469;-3.0154,-.078,2.1796;-3.661,-.7013,1.8295;-2.6543,-.5233,2.9536;1.2279,2.6472,-.9662;.3425,2.4648,-1.3619;1.8173,2.001,-1.3824;-1.2787,1.9247,-1.7573;-1.1691,1.3953,-2.5537;-1.3511,1.2663,-1.0446;-.7405,-1.339,-.2152;.0347,-1.1377,-1.3836;-.0024,-2.1518,.6582;-1.9198,-2.0064,-.5668; 0.000000 1.025204 0.000000 1.032312 1.640184 0.000000 2.804325 1.928130 2.903716 0.000000 3.519077 3.054751 3.149905 1.777294 0.000000 4.470436 3.944686 4.104510 2.389783 0.962615 0.000000 2.512717 2.976737 2.889298 3.991117 4.123257 4.924650 0.000000 1.039509 1.648188 1.631610 3.115372 3.603879 4.526509 1.475888 0.000000 3.413076 3.087418 3.144604 2.158624 0.967897 1.533739 3.418679 3.215625 0.000000 2.991675 3.536743 3.522490 4.773965 5.078615 5.886800 0.988553 2.013002 4.390941 0.000000 2.554977 1.536168 2.952755 0.983203 2.732871 3.370447 4.002435 2.976345 2.995480 4.630423 0.000000 2.959691 2.015333 3.534294 1.541096 3.142530 3.690455 3.854236 3.101164 3.175231 4.403977 0.964379 0.000000 4.232178 4.818159 4.878964 6.249976 6.739366 7.554794 2.686774 3.428913 6.073658 1.698311 5.934089 5.629880 0.000000 4.999520 5.539295 5.592479 6.802672 7.162648 7.915665 3.080035 4.105060 6.409230 2.154045 6.559977 6.177011 0.963305 0.000000 4.344761 4.781865 5.141179 6.201926 6.920423 7.723151 3.093273 3.632778 6.303295 2.170952 5.762725 5.366281 0.963146 1.519434 0.000000 2.543178 2.978281 1.519025 3.551145 3.037089 3.860709 3.752084 2.893648 3.145687 4.502254 3.941693 4.609252 5.943793 6.552120 6.363097 0.000000 2.831107 3.426400 1.937255 4.078078 3.384271 4.180658 3.334277 2.842799 3.220856 4.065567 4.491040 5.013369 5.503076 6.019768 6.044300 0.986821 0.000000 2.848255 2.977573 1.941828 2.990477 2.162157 2.924737 3.915041 3.142046 2.402262 4.785689 3.584799 4.249571 6.353375 6.901533 6.720775 0.968572 1.546155 0.000000 3.684306 4.403783 3.148284 5.162546 4.407410 5.126247 2.896581 3.196252 3.875045 3.453235 5.539380 5.811219 4.746194 5.043469 5.484315 2.725965 1.753932 3.119584 0.000000 4.271999 4.841203 3.718336 5.267269 4.242985 4.821655 3.250834 3.730652 3.636664 3.910691 5.779051 6.002769 5.289954 5.460552 6.018058 3.135776 2.202074 3.264603 0.962623 0.000000 3.147916 3.857534 2.867478 4.740966 4.237407 5.011612 1.941833 2.459862 3.601945 2.494070 5.015404 5.167463 3.869446 4.179414 4.570193 2.926540 2.098944 3.270029 0.973005 1.525467 0.000000 3.481987 3.569772 3.818523 3.909357 3.873557 4.466146 1.458448 2.543030 3.004777 2.059015 4.082475 3.706047 3.535672 3.621819 3.790773 4.508686 4.117836 4.365801 3.649631 3.623307 2.801478 0.000000 3.735415 3.718084 3.731629 3.515623 2.888589 3.344271 2.327660 3.006336 1.927270 3.197883 4.020543 3.833471 4.808586 4.916588 5.140001 3.990403 3.615668 3.609610 3.353090 3.038760 2.795419 1.416477 0.000000 3.707723 3.459232 4.278661 3.570306 4.029287 4.540129 2.375531 2.958065 3.315367 2.763404 3.554409 2.896315 3.961464 4.106250 3.866959 5.213710 5.051017 4.972062 4.907318 4.925352 4.049909 1.402930 2.280091 0.000000 4.740377 4.929130 5.057065 5.280774 5.099117 5.585769 2.353619 3.733856 4.167015 2.521462 5.456766 5.003426 3.530128 3.236872 3.890010 5.632370 5.073632 5.539923 4.157178 4.010303 3.355879 1.399969 2.289522 2.279964 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:.9263,.4652,1.7952;1.3723,-.4577,1.7743;1.5532,1.0908,1.2648;2.4036,-1.6104,.623;2.7167,-.8308,-.9432;3.1853,-1.3324,-1.6181;-1.0487,.3565,.2456;.0825,.388,1.193;1.8079,-.7558,-1.2677;-1.8811,.4905,.7617;2.067,-1.8051,1.526;1.3503,-2.4355,1.3878;-3.2956,.7317,1.6701;-4.0138,.6076,1.0403;-3.3654,-.0273,2.2589;2.36,1.9243,.284;1.6185,2.2947,-.2516;2.7339,1.2241,-.2711;.0898,2.7076,-1.0059;.1924,2.4356,-1.9236;-.428,1.9889,-.6035;-1.1497,-.7147,-.739;-.0729,-.5791,-1.6493;-1.0615,-1.9856,-.1515;-2.3531,-.6267,-1.4489; 0.7611760 0.5179159 0.4734119 -24.63991 -24.63402 -24.63272 -19.16536 -19.14185 -19.13820 -19.13801 -19.13319 -19.13038 -19.11236 -6.84400 -1.19476 -1.15036 -1.14647 -1.07344 -1.03374 -1.03237 -1.02882 -1.01975 -1.01363 -0.99383 -0.57339 -0.56578 -0.55938 -0.54970 -0.54313 -0.54111 -0.53809 -0.53341 -0.52237 -0.49636 -0.49265 -0.44537 -0.42690 -0.42119 -0.41943 -0.41534 -0.41314 -0.40617 -0.40463 -0.39688 -0.38206 -0.38059 -0.36305 -0.35536 -0.33758 -0.33577 -0.33370 -0.33258 -0.32607 -0.31817 -0.00683 0.01339 0.02369 0.03140 0.06266 0.07410 0.07871 0.09374 0.10527 0.11133 0.12431 0.12878 0.13556 0.13961 0.14584 0.15209 0.15549 0.15970 0.16842 0.17795 0.18063 0.18727 0.19268 0.20068 0.20791 0.21325 0.21733 0.22120 0.23204 0.23336 0.23909 0.24964 0.25307 0.25628 0.26216 0.26879 0.27748 0.27926 0.28381 0.28790 0.29717 0.29974 0.30594 0.31337 0.31626 0.32176 0.32832 0.34538 0.35136 0.35589 0.38197 0.38716 0.39721 0.40655 0.42439 0.43913 0.45126 0.47432 0.48192 0.49535 0.50450 0.51222 0.52177 0.52567 0.53584 0.55721 0.55858 0.56904 0.57095 0.57698 0.59014 0.60499 0.62521 0.63919 0.64710 0.65454 0.67777 0.69937 0.73987 0.77759 0.93129 0.93528 0.95205 0.95562 0.96259 0.97218 0.98513 0.99370 0.99942 1.00517 1.02550 1.03450 1.04387 1.05035 1.06002 1.06402 1.08962 1.10299 1.11147 1.11393 1.14678 1.17354 1.20008 1.22145 1.23910 1.24180 1.27179 1.29085 1.30677 1.30839 1.32199 1.33614 1.34176 1.34858 1.36088 1.36983 1.38206 1.39215 1.39468 1.40699 1.42024 1.43768 1.44216 1.45773 1.46765 1.47764 1.49114 1.50634 1.51236 1.52732 1.53847 1.55020 1.57501 1.58046 1.59160 1.60105 1.62674 1.63211 1.65856 1.66568 1.70220 1.70971 1.72200 1.74450 1.76416 1.77555 1.81232 1.84494 1.90067 1.97569 1.99288 2.00726 2.04180 2.04651 2.07642 2.08468 2.09156 2.11906 2.14267 2.21839 2.23807 2.29012 2.30639 2.31968 2.33117 2.37208 2.39988 2.43407 2.45357 2.51184 2.55488 2.57397 2.64443 2.66911 2.68405 2.69007 2.72164 2.76127 2.77353 2.79003 2.84325 2.87852 2.90535 2.93661 3.08159 3.08762 3.09311 3.10115 3.10768 3.11192 3.12572 3.14465 3.15364 3.17523 3.19293 3.21824 3.23572 3.28544 3.30356 3.31612 3.32151 3.32852 3.34406 3.34612 3.48319 3.53282 3.65727 3.67753 3.68683 3.72445 3.73094 3.78815 3.80768 3.81296 3.82261 3.84641 3.84970 3.87356 3.88173 3.88557 3.89796 3.91021 3.92046 3.93467 3.94794 3.96619 3.97823 3.98939 4.11854 4.24927 4.26879 4.39450 4.66185 4.67029 4.97426 4.99614 5.00540 5.01246 5.02835 5.10274 5.21571 5.33451 5.37751 5.40330 5.40888 5.43043 5.45763 5.59732 5.62927 5.63066 5.65428 5.68228 5.70574 5.72630 5.79407 6.31946 6.33355 6.35298 6.39469 6.42366 6.45573 6.46922 6.58525 6.65203 14.58567 49.87849 49.88296 49.89583 49.90702 49.93011 49.97362 49.99720 66.83952 66.85404 66.86485 1-A. 1.8267 -2.0631 0.5848 2.8169 -57.4895 -81.2166 -67.9064 -7.9324 -22.2442 -6.8438 11.3813 -12.3457 0.9644 -7.9324 -22.2442 -6.8438 -59.0566 -50.2044 -16.2655 9.2050 -24.4497 -2.4938 2.8030 -2.6113 -11.3100 24.7573 -1233.4717 -1012.6848 -651.1296 -57.0485 -222.3704 -46.5766 -2.6008 -95.5254 -36.5408 -462.9440 -343.1878 -243.0743 -4.8191 -36.0377 22.8014 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:.8721,1.4757,1.2571;1.638,.8138,1.3572;1.096,2.02,.4133;2.9029,-.2662,.2909;2.6236,.1355,-1.5109;3.1845,-.1728,-2.2337;-1.0163,.002,.3903;.0688,.8924,.9724;1.7988,-.3782,-1.5747;-1.789,-.0442,1.0006;2.6875,-.389,1.2388;2.0445,-1.1185,1.2346;-3.1768,-.0791,2.0571;-3.7755,-.7557,1.7139;-2.9144,-.4052,2.928;1.3626,2.5849,-1.0064;.4672,2.4275,-1.3856;1.9044,1.8428,-1.3461;-1.2262,1.8873,-1.6764;-1.2996,1.4229,-2.5194;-1.2422,1.1814,-.996;-.5777,-1.3048,-.0559;.1464,-1.1482,-1.2783;.3061,-1.9211,.8888;-1.6658,-2.1748,-.2718; 0.000000 1.017159 0.000000 1.028822 1.624692 0.000000 2.844584 1.975711 2.916568 0.000000 3.539156 3.107694 3.096304 1.867091 0.000000 4.500059 4.032369 4.022024 2.541991 0.965479 0.000000 2.547413 2.939253 2.921428 3.929612 4.108686 4.956111 0.000000 1.032769 1.617561 1.624579 3.136654 3.642317 4.595793 1.519579 0.000000 3.509279 3.169100 3.193329 2.170756 0.973760 1.548092 3.454119 3.330940 0.000000 3.075308 3.550742 3.595717 4.750497 5.080492 5.934126 0.985763 2.080756 4.429096 0.000000 2.602452 1.600679 3.002880 0.979762 2.800020 3.514533 3.819795 2.927486 2.950562 4.496110 0.000000 2.846918 1.978449 3.380000 1.534159 3.073362 3.771294 3.367054 2.831230 2.915577 3.988162 0.972445 0.000000 4.410325 4.946612 5.036380 6.333768 6.813292 7.673716 2.729903 3.557283 6.167357 1.744465 5.929179 5.386935 0.000000 5.175674 5.647635 5.755617 6.845788 7.220913 8.022776 3.152601 4.247866 6.483091 2.227305 6.490757 5.850976 0.966382 0.000000 4.546088 4.967596 5.318675 6.388567 7.117937 7.993336 3.195018 3.795698 6.518387 2.260840 5.851013 5.288414 0.966226 1.529132 0.000000 2.568031 2.966429 1.551084 3.490642 2.800721 3.525712 3.779109 2.907654 3.048479 4.568713 3.954809 4.382084 6.090018 6.705181 6.535504 0.000000 2.837921 3.390818 1.948671 3.999882 3.149384 3.855466 3.352287 2.841734 3.111394 4.110204 4.444023 4.682655 5.604820 6.143277 6.169771 0.984972 0.000000 2.824411 2.904834 1.944312 2.850441 1.859913 2.547429 3.864497 3.106162 2.235245 4.765425 3.503724 3.930551 6.410456 6.955327 6.822157 0.979590 1.552012 0.000000 3.630143 4.307985 3.126825 5.055406 4.232822 4.899910 2.805291 3.111763 3.780663 3.348664 5.384844 5.310947 4.648701 4.997800 5.413451 2.763578 1.801153 3.148257 0.000000 4.356775 4.901923 3.833555 5.330302 4.250396 4.768184 3.250528 3.787735 3.706311 3.844808 5.770968 5.633350 5.169574 5.366313 5.968550 3.275133 2.327326 3.437782 0.965234 0.000000 3.103776 3.737387 2.855928 4.575271 4.037677 4.791792 1.834119 2.382625 3.466235 2.405755 4.785658 4.589933 3.827961 4.184937 4.550973 2.958814 2.150924 3.234289 0.980508 1.543494 0.000000 3.399615 3.375636 3.751777 3.648758 3.799955 4.492023 1.448902 2.510618 2.968696 2.042817 3.629951 2.928515 3.566884 3.695927 3.895298 4.449522 4.097564 4.211049 3.638116 3.745735 2.739825 0.000000 3.720200 3.608377 3.714923 3.292198 2.799730 3.330819 2.336487 3.039031 1.846965 3.187238 3.656409 3.149324 4.828196 4.948601 5.254836 3.935637 3.591676 3.470067 3.355100 3.200335 2.726709 1.429328 0.000000 3.463275 3.077862 4.047500 3.136803 3.919056 4.592567 2.386503 2.824702 3.267669 2.815148 2.853264 1.945763 4.109525 4.324137 4.102165 5.001227 4.910081 4.660095 4.840614 5.037502 3.946513 1.432931 2.306289 0.000000 4.701604 4.743516 5.068882 4.983254 5.027161 5.602076 2.366172 3.736949 4.114546 2.484756 4.941936 4.141484 3.478309 3.226083 3.863810 5.689130 5.193441 5.481071 4.320495 4.257902 3.459519 1.409812 2.313277 2.302116 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:.8305,.5423,1.8609;1.2006,-.4048,1.8397;1.5179,1.111,1.3484;2.235,-1.6397,.6957;2.7607,-.703,-.8315;3.3696,-1.0427,-1.4993;-1.0624,.4296,.1598;.0135,.5093,1.23;1.877,-.7246,-1.2399;-1.951,.6017,.5504;1.6812,-1.8852,1.4658;.8507,-2.1902,1.0622;-3.515,.9611,1.2344;-4.1721,.7672,.5529;-3.7101,.3368,1.9456;2.4453,1.8255,.331;1.7446,2.2184,-.2388;2.7415,1.0315,-.1605;.1816,2.6478,-1.0242;.2266,2.5108,-1.9786;-.3337,1.8865,-.683;-1.0351,-.7619,-.6641;.0618,-.6597,-1.5748;-.8329,-1.9455,.1179;-2.2301,-.9177,-1.3958; 0.7948576 0.5410752 0.4753388 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= 1.05D-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 7.18667190e-01 -8.11681406e-01 2.30073595e-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 0.001403817 0.001102119 -0.000028281 -0.002128034 0.001679086 -0.000208290 -0.000219501 -0.001506460 0.003185589 0.000470110 0.000096787 -0.001897708 0.000543950 0.003828559 0.001703065 0.002125252 -0.001130261 -0.001886613 -0.001518824 0.001828271 -0.001102175 -0.000314945 -0.000563463 -0.000403225 -0.005039892 -0.002138520 -0.000241638 0.001490284 -0.000965742 -0.001869442 0.001684190 0.000303584 0.000954989 -0.000085196 -0.002529850 0.001389866 -0.000531374 0.002085077 0.000061615 -0.002793585 -0.001631403 -0.001622245 0.001436538 -0.000811808 0.003217141 0.000466962 0.002477578 -0.000917942 -0.001016029 0.000363222 -0.000356372 0.002767385 -0.002304734 -0.001126378 -0.000453224 0.003219842 -0.000072881 -0.000248591 -0.001271775 -0.003371880 0.000418945 -0.003985918 0.004254287 -0.001232639 0.009364086 0.002619959 0.006492889 0.002781269 -0.007468520 0.005379765 -0.005224158 0.007491646 -0.009098256 -0.005065388 -0.002304567 0.009364086 0.002942913 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.073567657532 -860.073568583297 -0.000000925765 -860.073568583664 -0.000000000367 -860.073568594149 -0.000000010484 -860.073568594286 -0.000000000137 -860.073568594279 0.000000000007 -860.073568594 6 8.572655268550e+02 -3.676516404761e+03 1.140499838317e+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) PT17929.300S Tue Apr 25 09:35:05 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 -0.704506 0.480500 0.442815 0.396974 -0.678022 0.357606 -1.023652 0.548622 0.329011 0.526660 -0.675203 0.316564 -0.647194 0.323450 0.326328 -0.708732 0.424518 0.341134 -0.673552 0.305747 0.369128 1.000158 -0.478494 -0.457246 -0.442613 -0.00000 -24.64505 -24.64076 -24.63849 -19.17691 -19.14110 -19.13901 -19.13401 -19.12740 -19.12609 -19.12026 -6.85439 -1.19562 -1.15357 -1.14981 -1.08260 -1.03087 -1.02977 -1.02300 -1.01614 -1.00977 -0.99953 -0.57766 -0.56915 -0.56645 -0.55148 -0.54157 -0.53931 -0.53646 -0.53084 -0.52074 -0.49841 -0.49491 -0.44682 -0.42912 -0.42576 -0.42446 -0.41586 -0.41357 -0.40622 -0.40206 -0.39453 -0.38537 -0.38360 -0.36874 -0.36015 -0.33514 -0.33477 -0.33400 -0.33219 -0.32479 -0.32257 -0.00546 0.01436 0.02706 0.03203 0.06194 0.07704 0.08462 0.09488 0.10703 0.10806 0.12521 0.13072 0.13809 0.14086 0.14624 0.15492 0.15536 0.16854 0.17007 0.17660 0.18444 0.18703 0.19661 0.20382 0.20592 0.21476 0.22069 0.22480 0.22952 0.23702 0.23931 0.24961 0.25389 0.25631 0.26258 0.27145 0.27405 0.27564 0.28413 0.28640 0.28941 0.29127 0.29949 0.30814 0.31153 0.31836 0.32435 0.33443 0.34671 0.35651 0.37189 0.39019 0.41387 0.41559 0.43883 0.45080 0.46232 0.47302 0.48549 0.50283 0.50701 0.51206 0.51967 0.52214 0.53341 0.54186 0.54977 0.56771 0.57790 0.58568 0.59287 0.60175 0.61793 0.63753 0.64628 0.65880 0.68066 0.69631 0.74159 0.77339 0.93081 0.94367 0.95101 0.95701 0.96392 0.96774 0.98599 0.99001 1.00036 1.00475 1.03013 1.03688 1.03820 1.04717 1.05425 1.06962 1.07841 1.09478 1.11932 1.13985 1.14465 1.18119 1.19692 1.21453 1.22773 1.24494 1.27247 1.29245 1.30612 1.31061 1.31843 1.33592 1.34806 1.35694 1.36427 1.36733 1.38249 1.38667 1.39480 1.40331 1.42641 1.43566 1.44341 1.46101 1.47102 1.47818 1.49211 1.51312 1.51542 1.51753 1.53157 1.54317 1.56067 1.57653 1.58462 1.59825 1.60757 1.62368 1.66070 1.66330 1.69911 1.70722 1.73585 1.74211 1.76644 1.79674 1.80123 1.84053 1.88812 1.97528 1.98328 2.03953 2.04517 2.07921 2.08433 2.10212 2.12927 2.17463 2.21905 2.23599 2.24834 2.27735 2.28565 2.29404 2.31210 2.37395 2.41287 2.45157 2.48340 2.53159 2.53644 2.57376 2.60931 2.61697 2.69406 2.70721 2.72055 2.76104 2.77493 2.80464 2.82713 2.88301 2.89145 2.92685 3.06967 3.08997 3.09109 3.10549 3.11153 3.12225 3.12635 3.14105 3.15679 3.16343 3.18561 3.19856 3.21724 3.29374 3.29779 3.30863 3.32593 3.33102 3.34227 3.35172 3.47388 3.52766 3.66529 3.67661 3.68034 3.72621 3.73391 3.79079 3.80546 3.80990 3.82980 3.84200 3.85043 3.87122 3.87804 3.88129 3.89664 3.90929 3.91106 3.92712 3.94013 3.95739 3.97028 3.97567 4.09861 4.21868 4.23915 4.37155 4.65230 4.66311 4.98714 4.99200 5.01444 5.02201 5.02926 5.10190 5.23131 5.34088 5.39189 5.39850 5.41194 5.41899 5.46670 5.59183 5.61658 5.63069 5.64625 5.66442 5.69072 5.70933 5.74028 6.32048 6.34159 6.35455 6.39246 6.43890 6.45704 6.47609 6.60897 6.65905 14.55455 49.87621 49.87899 49.90047 49.91111 49.92696 49.96980 49.99923 66.83541 66.85462 66.85792 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 -0.635112 0.432016 0.441878 0.358400 -0.675380 0.364638 -1.020112 0.524842 0.320912 0.537538 -0.645365 0.321428 -0.652049 0.324304 0.326635 -0.731910 0.404580 0.375786 -0.712879 0.311922 0.390086 1.046763 -0.496549 -0.478274 -0.434099 -0.00000 2.82857308e-01 -1.16255565e-01 -1.60962226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7190 -0.2955 -0.4091 0.8784 -51.5305 -87.3599 -67.1121 -7.8881 -20.3608 -4.0224 17.1370 -18.6924 1.5554 -7.8881 -20.3608 -4.0224 -64.6165 -31.9571 -17.4905 1.5323 -25.7140 -4.8025 1.0961 11.2870 -21.4610 22.3856 -1080.2917 -1049.9756 -576.9310 -93.2727 -209.3005 -8.1793 11.9084 -92.5922 -24.3118 -492.5800 -298.4974 -246.4816 -8.9720 -33.6202 10.4269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0735686 4.685E-9 2.073E-5 6.779001,-17.9259261,11.1469251,0.6962311,-14.251668,-1.2338221 C01 [X(B1F3H14O7)] 0.2684972 -0.0510309 -0.2115126 0.000000821 -0.000007854 0.000026063 0.000011060 -0.000005489 0.000008792 -0.000006314 0.000000622 0.000017194 -0.000004007 0.000009814 0.000010548 0.000025120 -0.000018193 -0.000005513 -0.000009640 0.000033085 0.000000959 0.000020638 0.000002307 -0.000025917 -0.000018819 -0.000019085 -0.000007089 -0.000001949 0.000024083 -0.000002146 0.000001645 -0.000023546 -0.000005857 -0.000021157 -0.000014480 -0.000024868 0.000009114 -0.000003468 -0.000002817 -0.000000906 -0.000040211 -0.000010995 0.000001535 -0.000012048 -0.000001731 -0.000012200 -0.000021302 -0.000012814 0.000025574 0.000025554 0.000010113 -0.000018309 -0.000000262 0.000026713 -0.000009972 0.000017108 0.000014219 -0.000002290 -0.000013017 0.000021963 0.000002852 0.000028639 0.000017575 0.000003167 0.000010341 -0.000010024 0.000009818 0.000079816 0.000055591 0.000033070 -0.000011500 -0.000020102 -0.000013082 -0.000015734 -0.000051659 -0.000025768 -0.000025180 -0.000028197 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:.8721,1.4757,1.2571;1.638,.8138,1.3572;1.096,2.02,.4133;2.9029,-.2662,.2909;2.6236,.1355,-1.5109;3.1845,-.1728,-2.2337;-1.0163,.002,.3903;.0688,.8924,.9724;1.7988,-.3782,-1.5747;-1.789,-.0442,1.0006;2.6875,-.389,1.2388;2.0445,-1.1185,1.2346;-3.1768,-.0791,2.0571;-3.7755,-.7557,1.7139;-2.9144,-.4052,2.928;1.3626,2.5849,-1.0064;.4672,2.4275,-1.3856;1.9044,1.8428,-1.3461;-1.2262,1.8873,-1.6764;-1.2996,1.4229,-2.5194;-1.2422,1.1814,-.996;-.5777,-1.3048,-.0559;.1464,-1.1482,-1.2783;.3061,-1.9211,.8888;-1.6658,-2.1748,-.2718; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF47 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8721,1.4757,1.2571;1.638,.8138,1.3572;1.096,2.02,.4133;2.9029,-.2662,.2909;2.6236,.1355,-1.5109;3.1845,-.1728,-2.2337;-1.0163,.002,.3903;.0688,.8924,.9724;1.7988,-.3782,-1.5747;-1.789,-.0442,1.0006;2.6875,-.389,1.2388;2.0445,-1.1185,1.2346;-3.1768,-.0791,2.0571;-3.7755,-.7557,1.7139;-2.9144,-.4052,2.928;1.3626,2.5849,-1.0064;.4672,2.4275,-1.3856;1.9044,1.8428,-1.3461;-1.2262,1.8873,-1.6764;-1.2996,1.4229,-2.5194;-1.2422,1.1814,-.996;-.5777,-1.3048,-.0559;.1464,-1.1482,-1.2783;.3061,-1.9211,.8888;-1.6658,-2.1748,-.2718; Optimization 7H2O-BF3/ CONF47 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF47/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 4 5 5 7 7 7 9 10 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 5 11 6 9 8 10 22 23 13 12 14 15 17 18 19 20 21 23 24 25 1.0172 1.0288 1.0328 1.6007 1.5511 1.8671 0.9798 0.9655 0.9738 1.5196 0.9858 1.4489 1.847 1.7445 0.9724 0.9664 0.9662 0.985 0.9796 1.8012 0.9652 0.9805 1.4293 1.4329 1.4098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 5 4 4 6 8 8 10 2 2 4 10 10 14 3 3 17 17 17 20 7 7 7 23 23 24 9 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 11 6 9 9 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 105.1372 104.197 104.002 158.0816 124.5287 94.3838 105.9352 110.49 115.486 112.6934 96.9831 97.5017 103.5997 106.9656 109.6687 104.6007 97.925 97.847 104.3715 110.9038 96.8443 104.9812 108.5383 111.811 111.7201 107.3671 109.1295 108.1544 129.5071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 1 5 7 16 1 1 1 5 7 16 2 3 8 9 10 17 2 3 8 9 10 17 11 16 7 23 13 19 11 16 7 23 13 19 9 4 5 1 25 8 9 4 5 1 25 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.4599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.874 172.873 165.4365 181.005 164.7389 185.6808 170.3987 181.4091 182.1229 181.6298 179.8779 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 11 11 5 5 4 6 8 8 22 22 8 8 8 10 10 10 3 3 18 18 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 11 11 23 23 13 13 13 13 22 22 22 22 22 22 19 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 6 9 2 12 22 22 14 15 14 15 23 24 25 23 24 25 20 21 20 21 9 9 9 117.4656 -13.0395 -134.2027 95.2922 -18.3577 -122.3515 87.9987 -15.9951 127.9592 22.981 21.1449 -83.8332 -158.4946 -45.728 -35.6325 63.8623 24.5891 151.9113 -171.5497 -58.3221 -39.9523 73.2753 -74.0501 44.1989 165.5761 157.6591 -84.0919 37.2853 -133.0224 -25.8361 -35.3776 71.8088 69.346 -51.6833 -168.6853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00132 0.00152 0.00210 0.00261 0.00322 0.00408 0.00589 0.00640 0.00689 0.00788 0.00901 0.00992 0.01036 0.01097 0.01281 0.01428 0.01445 0.01599 0.01629 0.01811 0.01923 0.02078 0.02244 0.02325 0.02506 0.02728 0.02983 0.03164 0.03212 0.03627 0.03850 0.04501 0.05151 0.05606 0.05744 0.06328 0.06961 0.07337 0.08102 0.08294 0.08524 0.08695 0.09956 0.12916 0.14313 0.15416 0.16763 0.19079 0.22919 0.24682 0.28429 0.33202 0.35099 0.35848 0.37803 0.42217 0.43439 0.45624 0.46168 0.46445 0.49029 0.49352 0.52242 0.52514 0.52627 0.52662 0.59211 1.18500 Angle between quadratic step and forces= 78.03 degrees. 1 2 3 0.00151602 0.00000206 0.00000000 0.00000167 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 A41 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 1.92215 1.94419 1.95165 3.02484 2.93112 3.52829 1.85148 1.82449 1.84014 2.87159 1.86282 2.73803 3.49026 3.29656 1.83765 1.82620 1.82590 1.86133 1.85116 3.40369 1.82403 1.85289 2.70104 2.70785 2.66416 1.83499 1.81858 1.81518 2.75904 2.17344 1.64731 1.84892 1.92842 2.01561 1.96687 1.69267 1.70173 1.80816 1.86690 1.91408 1.82563 1.70911 1.70775 1.82163 1.93564 1.69025 1.83227 1.89435 1.95147 1.94988 1.87391 1.90467 1.88765 2.26033 2.94018 3.03467 3.01720 2.88741 3.15913 2.87524 3.24074 2.97402 3.16619 3.17864 3.17004 3.13946 2.05016 -0.22758 -2.34228 1.66316 -0.32040 -2.13544 1.53587 -0.27917 2.23331 0.40109 0.36905 -1.46317 -2.76625 -0.79810 -0.62190 1.11461 0.42916 2.65135 -2.99411 -1.01791 -0.69730 1.27890 -1.29242 0.77142 2.88985 2.75167 -1.46768 0.65075 -2.32168 -0.45092 -0.61745 1.25330 1.21032 -0.90204 -2.94411 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00000 0.00002 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00007 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00000 -0.00001 -0.00003 0.00003 -0.00005 0.00003 -0.00001 0.00000 0.00003 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 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 0.00011 -0.00021 0.00014 -0.00053 0.00120 0.00015 -0.00007 -0.00003 -0.00000 -0.00041 0.00003 -0.00016 -0.00053 -0.00004 -0.00002 -0.00002 -0.00002 0.00006 -0.00001 -0.00052 -0.00003 -0.00002 0.00013 -0.00015 0.00020 -0.00008 -0.00016 -0.00009 -0.00024 0.00356 -0.00036 0.00002 0.00034 0.00048 -0.00035 0.00053 0.00046 0.00021 0.00071 0.00091 0.00001 -0.00047 -0.00026 -0.00018 -0.00012 -0.00013 0.00012 0.00019 0.00021 -0.00010 -0.00017 -0.00010 -0.00003 0.00072 -0.00012 -0.00049 -0.00003 0.00061 -0.00046 0.00100 0.00061 -0.00052 -0.00011 0.00141 0.00046 0.00057 0.00154 0.00128 0.00138 0.00111 0.00014 -0.00015 -0.00007 -0.00036 -0.00045 -0.00015 -0.00009 0.00021 -0.00069 0.00038 -0.00051 0.00014 0.00167 0.00518 0.00074 0.00155 0.00160 0.00240 0.00005 0.00008 0.00012 -0.00054 -0.00050 -0.00047 -0.00084 -0.00071 -0.00105 -0.00092 -0.00261 -0.00287 -0.00268 0.00011 -0.00021 0.00014 -0.00053 0.00120 0.00015 -0.00007 -0.00003 -0.00000 -0.00041 0.00003 -0.00016 -0.00053 -0.00004 -0.00002 -0.00002 -0.00002 0.00006 -0.00001 -0.00052 -0.00003 -0.00002 0.00013 -0.00015 0.00020 -0.00008 -0.00016 -0.00009 -0.00024 0.00356 -0.00036 0.00002 0.00034 0.00048 -0.00035 0.00053 0.00046 0.00021 0.00071 0.00091 0.00001 -0.00047 -0.00026 -0.00018 -0.00012 -0.00013 0.00012 0.00019 0.00021 -0.00010 -0.00017 -0.00010 -0.00003 0.00072 -0.00012 -0.00049 -0.00003 0.00061 -0.00046 0.00100 0.00061 -0.00052 -0.00011 0.00141 0.00046 0.00057 0.00154 0.00128 0.00138 0.00111 0.00014 -0.00015 -0.00007 -0.00036 -0.00045 -0.00015 -0.00009 0.00021 -0.00069 0.00038 -0.00052 0.00014 0.00167 0.00518 0.00074 0.00155 0.00160 0.00240 0.00005 0.00008 0.00012 -0.00054 -0.00050 -0.00047 -0.00084 -0.00071 -0.00105 -0.00092 -0.00261 -0.00287 -0.00268 1.92226 1.94398 1.95179 3.02431 2.93233 3.52844 1.85141 1.82446 1.84014 2.87117 1.86285 2.73787 3.48973 3.29652 1.83764 1.82618 1.82588 1.86139 1.85115 3.40317 1.82400 1.85288 2.70117 2.70770 2.66436 1.83491 1.81842 1.81509 2.75880 2.17699 1.64694 1.84894 1.92875 2.01609 1.96652 1.69321 1.70219 1.80836 1.86761 1.91499 1.82563 1.70864 1.70749 1.82145 1.93552 1.69012 1.83238 1.89454 1.95168 1.94978 1.87374 1.90456 1.88762 2.26105 2.94005 3.03419 3.01718 2.88802 3.15867 2.87623 3.24135 2.97350 3.16608 3.18006 3.17050 3.14003 2.05171 -0.22631 -2.34090 1.66427 -0.32026 -2.13559 1.53580 -0.27953 2.23286 0.40095 0.36896 -1.46296 -2.76694 -0.79773 -0.62242 1.11475 0.43083 2.65653 -2.99336 -1.01636 -0.69570 1.28130 -1.29237 0.77150 2.88997 2.75113 -1.46818 0.65029 -2.32252 -0.45164 -0.61850 1.25238 1.20771 -0.90491 -2.94680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000018 0.005852 0.001517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.853804e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 818.6941663362 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) -0.0273968174 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.017159 0.000000 1.028822 1.624692 0.000000 2.844584 1.975711 2.916568 0.000000 3.539156 3.107694 3.096304 1.867091 0.000000 4.500059 4.032369 4.022024 2.541991 0.965479 0.000000 2.547413 2.939253 2.921428 3.929612 4.108686 4.956111 0.000000 1.032769 1.617561 1.624579 3.136654 3.642317 4.595793 1.519579 0.000000 3.509279 3.169100 3.193329 2.170756 0.973760 1.548092 3.454119 3.330940 0.000000 3.075308 3.550742 3.595717 4.750497 5.080492 5.934126 0.985763 2.080756 4.429096 0.000000 2.602452 1.600679 3.002880 0.979762 2.800020 3.514533 3.819795 2.927486 2.950562 4.496110 0.000000 2.846918 1.978449 3.380000 1.534159 3.073362 3.771294 3.367054 2.831230 2.915577 3.988162 0.972445 0.000000 4.410325 4.946612 5.036380 6.333768 6.813292 7.673716 2.729903 3.557283 6.167357 1.744465 5.929179 5.386935 0.000000 5.175674 5.647635 5.755617 6.845788 7.220913 8.022776 3.152601 4.247866 6.483091 2.227305 6.490757 5.850976 0.966382 0.000000 4.546088 4.967596 5.318675 6.388567 7.117937 7.993336 3.195018 3.795698 6.518387 2.260840 5.851013 5.288414 0.966226 1.529132 0.000000 2.568031 2.966429 1.551084 3.490642 2.800721 3.525712 3.779109 2.907654 3.048479 4.568713 3.954809 4.382084 6.090018 6.705181 6.535504 0.000000 2.837921 3.390818 1.948671 3.999882 3.149384 3.855466 3.352287 2.841734 3.111394 4.110204 4.444023 4.682655 5.604820 6.143277 6.169771 0.984972 0.000000 2.824411 2.904834 1.944312 2.850441 1.859913 2.547429 3.864497 3.106162 2.235245 4.765425 3.503724 3.930551 6.410456 6.955327 6.822157 0.979590 1.552012 0.000000 3.630143 4.307985 3.126825 5.055406 4.232822 4.899910 2.805291 3.111763 3.780663 3.348664 5.384844 5.310947 4.648701 4.997800 5.413451 2.763578 1.801153 3.148257 0.000000 4.356775 4.901923 3.833555 5.330302 4.250396 4.768184 3.250528 3.787735 3.706311 3.844808 5.770968 5.633350 5.169574 5.366313 5.968550 3.275133 2.327326 3.437782 0.965234 0.000000 3.103776 3.737387 2.855928 4.575271 4.037677 4.791792 1.834119 2.382625 3.466235 2.405755 4.785658 4.589933 3.827961 4.184937 4.550973 2.958814 2.150924 3.234289 0.980508 1.543494 0.000000 3.399615 3.375636 3.751777 3.648758 3.799955 4.492023 1.448902 2.510618 2.968696 2.042817 3.629951 2.928515 3.566884 3.695927 3.895298 4.449522 4.097564 4.211049 3.638116 3.745735 2.739825 0.000000 3.720200 3.608377 3.714923 3.292198 2.799730 3.330819 2.336487 3.039031 1.846965 3.187238 3.656409 3.149324 4.828196 4.948601 5.254836 3.935637 3.591676 3.470067 3.355100 3.200335 2.726709 1.429328 0.000000 3.463275 3.077862 4.047500 3.136803 3.919056 4.592567 2.386503 2.824702 3.267669 2.815148 2.853264 1.945763 4.109525 4.324137 4.102165 5.001227 4.910081 4.660095 4.840614 5.037502 3.946513 1.432931 2.306289 0.000000 4.701604 4.743516 5.068882 4.983254 5.027161 5.602076 2.366172 3.736949 4.114546 2.484756 4.941936 4.141484 3.478309 3.226083 3.863810 5.689130 5.193441 5.481071 4.320495 4.257902 3.459519 1.409812 2.313277 2.302116 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:.8305,.5423,1.8609;1.2006,-.4048,1.8397;1.5179,1.111,1.3484;2.235,-1.6397,.6957;2.7607,-.703,-.8315;3.3696,-1.0427,-1.4993;-1.0624,.4296,.1598;.0135,.5093,1.23;1.877,-.7246,-1.2399;-1.951,.6017,.5504;1.6812,-1.8852,1.4658;.8507,-2.1902,1.0622;-3.515,.9611,1.2344;-4.1721,.7672,.5529;-3.7101,.3368,1.9456;2.4453,1.8255,.331;1.7446,2.2184,-.2388;2.7415,1.0315,-.1605;.1816,2.6478,-1.0242;.2266,2.5108,-1.9786;-.3337,1.8865,-.683;-1.0351,-.7619,-.6641;.0618,-.6597,-1.5748;-.8329,-1.9455,.1179;-2.2301,-.9177,-1.3958; 0.7948576 0.5410752 0.4753388 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= 1.05D-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 -860.073568594292 -860.073568594 1 8.572655229614e+02 -3.676516395814e+03 1.140499833263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.57D+01 9.16D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.66D+00 1.64D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.18D-02 1.72D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.60D-05 7.14D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.60D-07 3.93D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.95D-10 1.24D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.58D-13 3.72D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.87D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 432 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.752 -0.418 92.729 -0.891 -2.419 90.922 92.112 0.106 86.440 -0.617 -2.212 87.120 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4686.800S Tue Apr 25 09:44:54 2023 -24.64505 -24.64076 -24.63849 -19.17691 -19.14110 -19.13901 -19.13401 -19.12740 -19.12609 -19.12026 -6.85439 -1.19562 -1.15357 -1.14981 -1.08260 -1.03087 -1.02977 -1.02300 -1.01614 -1.00977 -0.99953 -0.57766 -0.56915 -0.56645 -0.55148 -0.54157 -0.53931 -0.53646 -0.53084 -0.52074 -0.49841 -0.49491 -0.44682 -0.42912 -0.42576 -0.42446 -0.41586 -0.41357 -0.40622 -0.40206 -0.39453 -0.38537 -0.38360 -0.36874 -0.36015 -0.33514 -0.33477 -0.33400 -0.33219 -0.32479 -0.32257 -0.00546 0.01436 0.02706 0.03203 0.06194 0.07704 0.08462 0.09488 0.10703 0.10806 0.12521 0.13072 0.13809 0.14086 0.14624 0.15492 0.15536 0.16854 0.17007 0.17660 0.18444 0.18703 0.19661 0.20382 0.20592 0.21476 0.22069 0.22480 0.22952 0.23702 0.23931 0.24961 0.25389 0.25631 0.26258 0.27145 0.27405 0.27564 0.28413 0.28640 0.28941 0.29127 0.29949 0.30814 0.31153 0.31836 0.32435 0.33443 0.34671 0.35651 0.37189 0.39019 0.41387 0.41559 0.43883 0.45080 0.46232 0.47302 0.48549 0.50283 0.50701 0.51206 0.51967 0.52214 0.53341 0.54186 0.54977 0.56771 0.57790 0.58568 0.59287 0.60175 0.61793 0.63753 0.64628 0.65880 0.68066 0.69631 0.74159 0.77339 0.93081 0.94367 0.95101 0.95701 0.96392 0.96774 0.98599 0.99001 1.00036 1.00475 1.03013 1.03688 1.03820 1.04717 1.05425 1.06962 1.07841 1.09478 1.11932 1.13985 1.14465 1.18119 1.19692 1.21453 1.22773 1.24494 1.27247 1.29245 1.30612 1.31061 1.31843 1.33592 1.34806 1.35694 1.36427 1.36733 1.38249 1.38667 1.39480 1.40331 1.42641 1.43566 1.44341 1.46101 1.47102 1.47818 1.49211 1.51312 1.51542 1.51753 1.53157 1.54317 1.56067 1.57653 1.58462 1.59825 1.60757 1.62368 1.66070 1.66330 1.69911 1.70722 1.73585 1.74211 1.76644 1.79674 1.80123 1.84053 1.88812 1.97528 1.98328 2.03953 2.04517 2.07921 2.08433 2.10212 2.12927 2.17463 2.21905 2.23599 2.24834 2.27735 2.28565 2.29404 2.31210 2.37395 2.41287 2.45157 2.48340 2.53159 2.53644 2.57376 2.60931 2.61697 2.69406 2.70721 2.72055 2.76104 2.77493 2.80464 2.82713 2.88301 2.89145 2.92685 3.06967 3.08997 3.09109 3.10549 3.11153 3.12225 3.12635 3.14105 3.15679 3.16343 3.18561 3.19856 3.21724 3.29374 3.29779 3.30863 3.32593 3.33102 3.34227 3.35172 3.47388 3.52766 3.66529 3.67661 3.68034 3.72621 3.73391 3.79079 3.80546 3.80990 3.82980 3.84200 3.85043 3.87122 3.87804 3.88129 3.89664 3.90929 3.91106 3.92712 3.94013 3.95739 3.97028 3.97567 4.09861 4.21868 4.23915 4.37155 4.65230 4.66311 4.98714 4.99200 5.01444 5.02201 5.02926 5.10190 5.23131 5.34088 5.39189 5.39850 5.41194 5.41899 5.46670 5.59183 5.61658 5.63069 5.64625 5.66442 5.69072 5.70933 5.74028 6.32048 6.34159 6.35455 6.39246 6.43890 6.45704 6.47609 6.60897 6.65905 14.55455 49.87621 49.87899 49.90047 49.91111 49.92696 49.96980 49.99923 66.83541 66.85462 66.85792 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 -0.635112 0.432016 0.441878 0.358400 -0.675380 0.364638 -1.020112 0.524842 0.320912 0.537538 -0.645365 0.321428 -0.652049 0.324304 0.326635 -0.731910 0.404580 0.375786 -0.712879 0.311922 0.390086 1.046763 -0.496549 -0.478274 -0.434099 -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 0.763624 0.010169 -0.482574 0.034463 -0.001110 0.048456 -0.010870 1.046763 -0.496549 -0.478274 -0.434099 -0.00000 2.82857331e-01 -1.16255420e-01 -1.60962026e-01 9.77524420e+01 -4.17524844e-01 9.27290013e+01 -8.90871136e-01 -2.41886028e+00 9.09222579e+01 -12.6637 -10.3527 -0.0008 0.0004 0.0008 9.2053 28.4641 45.5555 55.6389 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 28.0430 45.4914 55.4362 56.2509 62.4421 86.3877 94.8059 111.7890 118.6931 153.2072 163.8569 167.7828 180.8368 184.1990 204.2281 210.6084 238.6387 243.9627 256.9967 258.1245 301.4963 320.8255 342.9026 353.1081 357.5715 391.0236 400.1625 421.2365 501.1764 507.9926 522.3786 546.5964 571.8257 590.7364 641.6090 670.1518 738.3826 748.1571 796.2249 827.3932 907.7212 925.7838 942.5286 976.0335 983.0197 1020.1180 1256.1884 1425.6817 1597.9641 1602.8020 1616.6282 1650.0306 1654.8938 1755.4390 1766.9133 2471.5162 2609.4516 2862.8640 3360.3539 3406.5261 3503.8864 3522.5223 3536.6770 3655.4630 3697.0051 3775.9734 3829.2076 3833.2011 3853.7120 5.9025 5.7981 5.9422 7.8331 7.1422 7.1506 7.3446 6.2178 6.3649 5.5960 6.0974 2.4654 1.1766 3.8060 4.6531 6.5295 4.1298 1.7413 2.2924 1.7949 7.0353 1.2141 1.3092 1.0868 4.5419 3.3655 1.1489 1.1818 7.0748 7.4678 6.9601 1.0841 1.1637 1.0406 1.0446 1.0240 2.7983 1.4850 1.0428 1.0826 2.5201 1.4547 1.8700 1.1683 1.6085 8.3845 1.2077 1.1038 1.0786 1.0805 1.0752 1.0731 1.0688 1.0489 1.0428 1.1176 1.0909 1.0433 1.0702 1.0648 1.0619 1.0650 1.0650 1.0567 1.0682 1.0464 1.0676 1.0720 1.0818 0.0027 0.0071 0.0108 0.0146 0.0164 0.0314 0.0389 0.0458 0.0528 0.0774 0.0965 0.0409 0.0227 0.0761 0.1143 0.1706 0.1386 0.0611 0.0892 0.0705 0.3768 0.0736 0.0907 0.0798 0.3421 0.3032 0.1084 0.1236 1.0470 1.1354 1.1190 0.1908 0.2242 0.2139 0.2534 0.2709 0.8989 0.4897 0.3895 0.4367 1.2234 0.7346 0.9788 0.6558 0.9158 5.1407 1.1228 1.3218 1.6227 1.6355 1.6555 1.7213 1.7246 1.9043 1.9182 4.0223 4.3766 5.0379 7.1201 7.2800 7.6810 7.7857 7.8483 8.3191 8.6018 8.7899 9.2235 9.2803 9.4661 8.5628 6.2505 7.7708 1.8870 11.7074 4.0216 3.6638 1.3819 21.8204 28.3981 22.8857 13.8669 136.8768 36.4537 12.7652 72.9485 127.6350 57.7897 89.4246 321.8858 75.6667 146.3814 309.5574 21.1889 16.4628 15.0233 118.7247 33.3490 21.9807 4.2188 27.7352 132.0003 132.1422 444.8753 367.1797 58.4285 69.6248 155.8738 59.9727 338.7810 478.0879 45.4360 512.6757 193.7091 338.5784 827.3034 169.7944 618.1432 213.2668 128.0372 112.8466 42.9594 156.0282 150.7091 115.6916 3131.6010 2710.1730 1431.3949 1664.3866 762.5829 603.1391 897.8203 734.2682 413.1843 478.0693 58.6667 130.9911 194.3182 182.3750 0.02 -0.10 0.06 0.07 -0.08 -0.01 -0.01 -0.04 0.09 0.08 0.03 -0.13 -0.01 0.14 -0.09 -0.01 0.23 -0.13 0.03 -0.08 0.04 0.02 -0.10 0.07 -0.03 0.11 -0.06 0.02 0.02 -0.03 0.12 -0.04 -0.12 0.12 -0.05 -0.11 0.00 0.32 -0.25 0.05 0.34 -0.30 -0.16 0.42 -0.20 -0.05 0.05 0.11 -0.06 0.05 0.13 -0.04 0.07 0.07 -0.05 -0.02 0.08 -0.01 -0.01 0.09 -0.01 -0.06 0.06 -0.00 -0.08 0.04 -0.05 -0.08 -0.01 0.04 -0.07 0.04 -0.04 -0.08 0.11 -0.12 -0.02 0.00 -0.09 -0.01 0.00 -0.11 0.03 0.08 -0.03 0.04 0.00 0.00 0.16 0.06 0.03 0.23 0.06 0.01 -0.02 -0.13 -0.07 -0.03 -0.08 0.01 0.13 0.04 0.04 -0.01 -0.06 -0.05 0.00 -0.03 -0.03 -0.00 -0.06 0.24 0.11 0.27 0.07 0.24 0.39 0.31 0.08 0.26 -0.06 0.09 0.17 -0.03 0.07 0.12 -0.02 0.10 0.17 0.06 -0.06 -0.14 0.22 -0.15 -0.12 0.05 -0.05 -0.14 -0.02 -0.06 -0.08 -0.00 -0.13 -0.07 -0.06 -0.03 -0.02 -0.01 -0.06 -0.08 -0.05 0.04 -0.04 -0.05 0.04 0.04 -0.04 0.00 -0.05 -0.02 0.00 0.16 -0.09 -0.15 0.07 -0.07 -0.24 0.14 0.00 -0.05 -0.07 -0.03 -0.01 -0.08 -0.07 -0.14 0.02 0.01 -0.05 -0.06 0.01 0.03 0.19 0.03 -0.05 0.23 0.13 0.15 0.06 0.04 0.25 0.12 0.11 0.18 0.08 -0.02 -0.04 -0.09 -0.03 0.00 -0.05 -0.08 -0.06 -0.09 -0.13 0.16 0.22 -0.30 0.42 0.17 -0.09 0.08 0.10 0.03 -0.04 -0.08 -0.02 0.03 -0.14 0.15 -0.04 -0.11 0.00 -0.11 -0.02 -0.07 0.04 0.04 -0.05 0.05 0.07 -0.02 0.04 0.09 -0.01 0.14 0.02 -0.20 0.03 -0.04 -0.20 -0.00 -0.03 0.01 0.05 -0.07 -0.02 0.04 -0.02 -0.19 0.07 -0.07 0.02 0.04 -0.05 0.09 0.10 0.08 0.09 0.00 0.15 -0.05 -0.15 -0.06 -0.01 -0.22 -0.08 0.02 -0.19 -0.08 0.12 -0.06 0.18 0.18 -0.00 0.14 0.05 -0.09 0.18 0.28 -0.04 -0.04 0.41 -0.11 -0.03 0.20 0.01 -0.07 -0.03 0.02 -0.03 -0.19 0.06 -0.21 0.17 0.06 -0.03 -0.14 -0.09 0.17 -0.00 -0.06 0.13 0.02 -0.06 0.10 -0.05 -0.05 0.08 0.03 -0.02 0.06 -0.02 -0.06 0.05 -0.01 -0.07 0.06 -0.01 -0.05 0.15 -0.03 -0.07 0.16 -0.01 -0.02 0.02 -0.03 -0.05 0.10 0.05 -0.04 0.07 0.05 -0.05 0.06 -0.01 0.12 0.06 -0.03 0.17 0.05 -0.09 0.16 0.07 -0.15 -0.04 -0.01 -0.17 -0.11 -0.05 -0.09 -0.04 0.03 -0.10 -0.23 -0.26 0.04 -0.56 -0.21 -0.08 -0.16 -0.07 0.05 0.06 0.00 0.01 0.27 -0.03 0.17 -0.03 -0.17 0.03 0.08 0.02 0.17 0.04 0.06 0.15 0.03 0.10 0.14 0.05 0.07 -0.14 -0.08 0.06 -0.12 0.06 0.16 -0.11 0.00 0.20 0.21 -0.07 0.07 0.18 -0.01 0.04 -0.10 0.06 0.12 0.22 0.00 0.06 -0.13 -0.06 0.07 -0.19 0.06 0.08 0.17 -0.13 -0.14 0.28 -0.24 -0.22 0.16 -0.13 -0.15 0.02 0.19 -0.06 -0.05 0.13 -0.01 -0.00 0.18 -0.05 -0.10 0.00 -0.03 -0.08 -0.04 -0.03 0.01 -0.05 0.01 0.01 -0.02 -0.01 -0.07 -0.11 -0.11 -0.07 -0.10 -0.11 -0.09 0.20 0.10 0.05 0.21 -0.05 0.03 0.19 -0.01 0.08 0.15 -0.06 -0.09 0.14 -0.01 0.02 0.06 -0.03 -0.01 -0.03 -0.02 -0.09 -0.17 0.11 0.04 0.13 -0.01 0.02 0.09 -0.02 -0.10 -0.16 0.08 -0.14 0.20 -0.03 -0.14 0.24 -0.05 -0.09 0.08 0.06 -0.11 0.15 0.06 -0.19 0.14 0.09 0.25 0.06 -0.02 0.22 0.01 -0.02 0.21 0.02 0.02 0.08 -0.23 0.16 -0.01 -0.20 0.16 0.06 -0.21 0.18 -0.04 -0.08 -0.01 -0.01 0.05 0.03 -0.04 -0.18 -0.16 -0.01 -0.03 -0.07 -0.11 0.13 0.26 -0.08 0.14 0.22 -0.10 0.07 0.18 -0.06 0.23 -0.04 0.00 -0.07 -0.24 0.06 0.00 -0.23 0.10 -0.01 0.02 -0.05 0.06 0.18 0.01 -0.13 -0.26 0.09 0.01 -0.02 -0.08 0.23 -0.05 -0.08 0.27 -0.07 0.15 -0.05 -0.05 0.15 -0.06 -0.05 0.18 -0.07 -0.06 -0.13 -0.21 0.04 -0.09 -0.16 0.03 -0.19 -0.25 0.05 -0.05 0.00 0.03 -0.07 0.04 0.02 -0.02 -0.03 0.01 0.05 -0.00 0.01 0.05 -0.07 0.00 -0.02 -0.03 -0.00 0.05 0.08 0.00 -0.03 -0.02 -0.01 0.06 0.01 0.00 -0.05 0.01 0.02 0.16 0.18 -0.03 -0.11 -0.03 -0.01 -0.14 -0.21 0.05 -0.00 -0.03 0.01 -0.02 -0.06 -0.03 -0.11 -0.03 -0.00 0.00 -0.01 0.01 0.43 0.11 0.15 0.48 -0.33 0.40 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 0.00 0.01 0.02 -0.00 -0.00 0.02 -0.00 0.01 0.03 0.00 -0.06 0.03 0.00 -0.07 0.03 0.00 -0.06 0.03 -0.06 -0.02 -0.03 0.01 -0.07 0.03 -0.20 -0.03 -0.06 -0.02 0.17 -0.14 -0.08 0.00 -0.01 -0.04 0.02 -0.03 -0.08 0.01 0.02 0.18 0.05 0.06 0.42 -0.11 0.07 0.50 -0.20 0.19 -0.00 0.01 -0.02 -0.06 -0.01 -0.05 0.48 -0.13 -0.05 0.01 0.02 -0.01 0.06 0.07 -0.02 0.13 0.05 -0.13 -0.01 -0.01 -0.00 0.00 -0.05 -0.00 0.02 -0.01 0.00 -0.02 0.02 0.02 -0.02 -0.05 -0.03 0.11 0.05 0.07 -0.03 -0.02 0.02 -0.10 0.06 0.01 -0.03 -0.02 0.00 -0.06 0.01 -0.03 -0.13 -0.02 -0.10 -0.03 -0.00 -0.06 -0.17 0.06 0.11 0.03 0.02 0.07 0.04 0.03 0.10 0.01 0.01 0.01 0.03 -0.02 0.07 0.03 0.04 -0.01 0.09 0.27 -0.08 0.05 -0.12 0.08 0.02 -0.04 0.06 0.03 -0.03 -0.01 0.06 -0.11 0.05 0.01 -0.01 0.05 0.01 0.00 0.04 -0.22 0.06 0.10 -0.18 -0.02 0.08 -0.27 0.13 0.15 -0.02 -0.07 -0.02 0.08 0.06 -0.03 -0.08 -0.09 -0.03 0.12 0.34 -0.19 0.17 0.33 -0.19 0.13 0.34 -0.22 0.01 -0.08 0.01 0.01 -0.07 0.01 -0.01 -0.18 -0.11 -0.01 0.03 0.03 0.00 0.03 -0.03 -0.03 0.04 0.06 0.03 -0.02 -0.10 0.07 -0.12 0.19 0.06 0.17 -0.00 0.15 0.80 -0.24 -0.01 0.01 -0.01 -0.00 0.01 -0.03 0.04 0.08 0.04 -0.01 0.01 -0.01 0.00 -0.07 0.14 0.02 -0.05 0.08 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.02 0.01 -0.16 -0.06 0.04 -0.12 -0.06 -0.07 -0.22 -0.04 -0.02 -0.06 0.03 -0.13 0.01 0.02 -0.02 -0.06 0.03 -0.01 0.01 -0.01 -0.02 0.00 -0.02 -0.01 0.02 -0.01 -0.03 0.03 -0.00 -0.04 0.00 -0.02 -0.03 0.01 -0.01 -0.03 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.02 -0.01 0.03 -0.04 -0.00 -0.04 -0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 -0.00 0.00 0.01 -0.02 0.00 0.06 -0.03 0.01 0.03 0.70 -0.17 -0.22 -0.46 -0.45 0.02 0.00 -0.01 0.03 0.01 -0.01 0.01 -0.00 -0.00 0.01 0.03 -0.02 0.01 0.01 -0.02 0.01 0.03 -0.01 -0.01 -0.01 0.02 -0.00 0.02 0.03 -0.00 -0.02 -0.00 -0.01 0.00 0.02 -0.19 -0.00 -0.11 -0.16 0.02 -0.07 -0.17 -0.01 -0.03 -0.00 -0.01 0.01 0.01 -0.00 -0.03 -0.04 -0.01 -0.07 -0.07 -0.06 0.11 -0.21 -0.03 -0.19 -0.02 0.02 0.02 -0.08 -0.05 0.12 0.01 -0.03 0.01 0.04 -0.12 0.01 0.20 -0.03 -0.12 0.21 -0.52 0.00 0.31 0.34 0.24 0.07 0.02 0.00 0.12 0.05 -0.02 0.04 -0.00 0.02 0.02 0.09 -0.06 0.02 0.05 -0.05 0.02 0.11 -0.03 -0.03 -0.02 0.07 -0.00 0.11 0.12 -0.02 -0.07 -0.02 -0.01 -0.00 0.04 -0.01 -0.01 0.02 0.00 -0.02 -0.06 -0.00 -0.03 0.02 0.06 0.25 -0.21 -0.09 0.06 0.29 0.09 0.05 0.46 -0.01 0.00 0.00 -0.01 0.01 0.03 0.01 0.06 0.06 -0.01 0.00 -0.00 0.07 0.12 -0.23 0.09 0.09 -0.26 0.02 -0.00 -0.00 0.01 -0.01 0.00 0.03 -0.00 -0.00 0.13 -0.21 -0.03 0.22 -0.15 -0.07 0.02 -0.31 0.06 -0.10 0.03 -0.07 -0.34 0.14 -0.09 -0.04 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.03 -0.09 0.02 -0.03 -0.11 -0.02 0.01 -0.07 0.21 -0.03 -0.10 0.09 0.03 -0.05 -0.15 -0.04 0.05 -0.26 0.03 0.02 -0.03 0.01 -0.02 -0.05 -0.01 -0.00 -0.06 0.04 0.02 -0.03 -0.05 0.02 0.11 -0.03 -0.06 0.13 -0.07 0.01 0.03 -0.06 0.01 0.02 -0.06 -0.01 0.02 0.35 0.03 0.19 0.40 0.10 0.22 0.22 0.00 0.15 -0.34 0.05 -0.14 -0.18 -0.29 -0.08 -0.12 -0.01 0.05 0.02 0.01 -0.02 0.01 -0.04 -0.04 0.02 0.04 0.02 0.02 0.02 -0.01 0.23 -0.05 0.09 0.22 -0.09 -0.02 0.18 -0.00 0.02 0.09 -0.07 0.04 0.04 -0.08 0.03 0.09 0.44 -0.19 -0.10 -0.01 -0.01 0.21 -0.01 0.22 0.03 -0.03 0.04 -0.09 -0.03 0.04 0.00 0.11 0.03 -0.00 0.13 0.02 0.12 -0.03 -0.06 0.11 -0.02 -0.05 0.09 0.02 -0.03 -0.02 -0.01 0.05 -0.04 0.05 0.11 -0.07 0.00 -0.01 -0.02 0.10 -0.04 0.43 -0.30 0.04 -0.01 0.11 0.03 -0.10 0.02 -0.01 -0.07 0.10 0.02 -0.10 0.00 -0.00 -0.05 -0.15 -0.10 -0.06 -0.03 -0.02 -0.01 -0.02 -0.10 -0.09 0.04 0.08 0.11 -0.08 -0.01 -0.05 -0.14 0.05 0.11 0.86 -0.31 0.02 0.00 0.00 -0.06 -0.02 -0.05 -0.03 -0.06 0.01 0.02 0.00 -0.01 0.00 0.05 -0.05 0.04 0.03 -0.10 -0.03 0.00 0.01 -0.03 0.00 0.01 -0.02 -0.01 0.01 0.01 0.08 -0.03 -0.03 0.05 0.00 -0.13 -0.02 0.04 0.02 -0.02 0.03 0.08 -0.06 0.04 0.01 -0.01 0.03 0.02 -0.00 0.00 0.02 -0.03 -0.00 0.02 -0.00 0.00 0.01 0.04 0.02 0.00 0.20 -0.07 -0.03 0.23 0.07 0.06 0.14 -0.15 0.03 -0.01 -0.04 -0.01 -0.05 0.02 0.04 0.01 0.04 0.01 -0.00 0.00 0.00 0.11 -0.08 0.01 -0.08 -0.02 0.01 -0.02 0.01 0.05 -0.12 -0.06 0.01 0.02 -0.08 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.04 0.02 0.01 -0.03 -0.05 0.08 -0.00 0.06 0.12 -0.06 -0.02 0.00 -0.08 0.04 0.02 0.59 -0.59 0.14 -0.04 0.07 0.15 0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.02 0.01 -0.05 -0.12 -0.01 -0.05 -0.15 -0.06 -0.05 -0.13 0.05 -0.04 0.08 0.02 0.01 0.08 0.01 0.03 -0.17 0.15 0.01 0.00 0.00 -0.05 -0.07 -0.03 0.03 -0.02 -0.03 0.00 -0.01 -0.00 -0.04 0.09 0.03 0.00 -0.04 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 0.02 -0.02 -0.11 -0.08 -0.00 0.02 -0.06 -0.02 -0.16 -0.01 0.03 0.04 0.64 -0.56 0.16 -0.00 0.08 0.16 0.01 -0.00 -0.00 0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.02 -0.16 0.10 0.36 -0.10 0.16 0.40 -0.18 0.05 0.43 0.02 0.04 -0.01 0.02 0.02 0.00 0.14 0.02 0.11 0.01 -0.02 0.04 -0.09 0.01 0.19 0.08 -0.05 -0.11 0.01 -0.02 0.05 0.09 -0.23 -0.05 0.04 -0.04 -0.09 0.00 -0.01 0.01 0.04 -0.00 -0.03 -0.09 0.05 0.03 0.18 0.13 -0.24 0.04 0.02 -0.14 -0.03 -0.03 -0.10 0.03 0.01 0.01 0.09 -0.12 0.04 0.03 0.04 0.08 -0.03 -0.00 -0.03 -0.08 0.04 -0.08 -0.07 0.06 0.06 0.02 -0.11 -0.12 -0.00 0.01 0.02 -0.01 0.00 0.01 -0.00 0.00 0.02 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.03 -0.01 -0.03 -0.00 0.02 -0.02 -0.01 0.02 0.04 -0.02 0.00 0.04 -0.04 0.16 -0.17 0.01 -0.01 -0.00 0.02 -0.02 -0.02 -0.04 0.06 -0.00 -0.11 -0.17 0.13 0.74 -0.49 -0.27 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.08 0.01 0.01 0.02 -0.04 -0.03 -0.01 -0.00 0.01 0.02 0.01 0.04 -0.00 -0.03 -0.04 -0.02 -0.01 0.02 -0.01 -0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.10 0.02 -0.07 -0.01 -0.00 -0.00 0.15 0.05 0.11 0.06 0.00 -0.00 0.01 -0.01 -0.08 0.07 -0.03 -0.17 0.12 0.01 0.13 -0.01 0.01 0.00 -0.03 -0.06 0.11 -0.03 0.05 0.06 0.63 -0.37 -0.46 -0.11 -0.20 -0.18 -0.01 -0.00 0.01 -0.01 0.01 0.02 -0.04 -0.02 0.01 -0.00 -0.01 0.00 0.01 0.02 0.00 0.01 -0.03 -0.02 0.01 -0.01 -0.00 -0.00 0.04 -0.01 -0.04 -0.01 0.01 0.01 -0.04 -0.00 -0.02 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 0.01 0.25 -0.02 0.17 0.03 -0.00 0.02 -0.44 -0.13 -0.35 -0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.20 0.16 0.49 0.03 -0.00 0.05 0.01 0.00 -0.00 0.08 0.15 -0.28 -0.00 0.01 0.02 0.25 -0.12 -0.19 -0.12 -0.02 -0.03 -0.00 -0.01 -0.01 -0.01 -0.05 -0.03 0.10 0.03 -0.01 -0.00 0.00 0.00 0.02 -0.04 0.01 -0.02 0.02 0.02 -0.02 0.00 -0.01 0.01 -0.02 0.01 0.01 -0.00 -0.02 -0.01 0.00 -0.00 0.01 -0.02 -0.07 0.05 0.00 -0.04 -0.04 0.00 -0.12 0.10 -0.00 0.08 0.02 -0.00 0.01 -0.04 -0.04 -0.03 -0.07 -0.15 0.22 -0.06 -0.08 0.01 -0.01 -0.00 0.06 -0.12 -0.07 0.07 -0.02 0.03 0.01 -0.02 0.18 -0.12 -0.01 0.05 0.00 0.10 -0.20 -0.03 0.49 -0.36 -0.22 -0.03 -0.01 0.03 0.06 0.02 -0.05 0.04 0.02 0.03 0.04 0.04 -0.02 -0.26 -0.16 -0.01 0.02 0.18 0.24 -0.01 -0.00 0.02 -0.14 -0.08 -0.13 0.10 0.08 0.15 0.09 0.09 -0.16 -0.04 0.00 -0.06 -0.02 0.01 -0.04 -0.02 -0.01 -0.04 -0.04 -0.05 -0.06 0.04 -0.01 0.03 -0.30 -0.03 -0.27 0.20 -0.05 0.04 -0.03 -0.04 -0.13 -0.09 0.31 0.29 0.18 0.03 -0.03 -0.01 0.04 -0.01 -0.00 -0.07 0.07 -0.03 -0.01 -0.02 -0.41 0.20 0.29 0.13 0.03 0.06 -0.02 -0.03 0.01 -0.03 -0.07 -0.02 0.09 0.01 0.01 -0.03 -0.01 0.01 0.22 0.10 0.01 0.05 -0.13 -0.16 0.06 -0.04 0.00 -0.04 0.15 -0.11 -0.16 -0.01 0.09 0.09 -0.06 0.03 -0.00 0.00 0.00 0.01 0.01 -0.02 -0.03 0.02 -0.01 -0.12 -0.04 -0.11 0.01 -0.01 0.00 -0.05 0.02 -0.06 0.02 0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.13 0.03 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.09 0.15 -0.00 0.00 -0.00 -0.03 0.01 0.02 0.03 -0.01 -0.00 -0.02 0.00 0.00 0.06 -0.02 -0.11 0.06 -0.00 0.06 0.04 0.02 -0.01 -0.52 -0.47 0.03 0.02 0.28 0.55 0.02 0.01 -0.01 0.02 0.00 -0.01 -0.03 -0.00 -0.03 -0.00 -0.03 0.03 0.00 0.02 0.03 -0.01 0.01 -0.05 -0.00 0.02 0.02 -0.39 -0.13 -0.36 0.04 -0.01 0.02 -0.15 0.04 -0.18 -0.04 -0.00 0.00 -0.01 0.05 0.05 -0.01 0.39 0.10 -0.05 -0.01 -0.00 0.00 0.01 -0.03 -0.13 -0.31 0.49 0.01 0.00 0.00 0.07 -0.03 -0.05 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 -0.11 -0.05 0.12 0.00 0.04 -0.01 0.00 0.00 0.18 0.09 0.00 -0.05 -0.04 -0.14 -0.01 -0.00 0.01 -0.01 -0.03 -0.00 0.04 0.01 -0.00 -0.00 0.02 -0.01 0.01 0.01 0.01 -0.22 -0.09 -0.17 0.09 -0.06 0.03 0.13 0.02 0.11 0.01 0.01 0.00 0.04 -0.00 0.03 -0.07 0.31 -0.05 -0.03 0.29 0.09 0.01 -0.12 0.01 -0.08 0.24 -0.00 -0.02 0.00 0.00 0.24 -0.44 -0.17 0.01 -0.01 -0.00 0.04 0.01 -0.03 -0.07 0.04 0.02 0.00 0.00 0.00 -0.06 -0.04 0.05 0.01 0.03 -0.03 -0.00 -0.02 0.00 -0.05 -0.02 0.00 -0.12 0.06 0.02 0.05 0.04 0.22 -0.26 -0.04 -0.04 -0.01 -0.26 -0.05 0.29 0.02 -0.01 0.02 0.01 -0.01 -0.12 -0.05 -0.11 0.02 -0.04 -0.06 0.11 0.02 0.09 -0.01 0.00 -0.00 -0.02 0.00 -0.01 -0.18 0.03 0.26 -0.11 0.13 0.14 -0.03 -0.08 0.03 -0.30 -0.14 0.11 -0.01 0.01 0.01 0.16 -0.24 -0.13 0.02 0.01 0.00 0.10 -0.07 -0.06 0.05 -0.05 -0.04 0.01 0.00 0.01 -0.06 -0.04 0.06 0.02 0.03 -0.03 -0.00 -0.02 -0.00 0.20 0.25 -0.03 -0.23 0.03 -0.27 0.11 0.18 -0.01 0.16 -0.15 -0.19 -0.19 0.17 -0.19 0.11 -0.15 0.18 -0.04 -0.00 -0.06 -0.00 0.03 -0.03 -0.04 0.01 0.01 -0.11 -0.04 -0.10 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.28 0.12 0.21 -0.02 -0.04 -0.18 -0.02 -0.15 0.09 0.34 0.41 0.22 -0.00 0.02 -0.01 -0.04 -0.06 0.14 -0.02 -0.02 -0.01 -0.21 0.13 0.14 -0.01 0.06 0.06 -0.01 -0.02 0.01 0.03 0.12 0.06 -0.14 -0.02 -0.06 -0.01 -0.01 0.01 0.01 0.04 0.00 0.18 -0.15 -0.00 -0.14 0.11 0.03 -0.14 -0.13 0.19 0.09 0.14 -0.20 -0.04 -0.17 -0.15 -0.00 -0.02 -0.02 0.07 0.02 0.11 -0.01 0.00 0.01 0.03 0.13 0.08 -0.02 -0.02 -0.01 0.08 0.04 0.06 0.01 0.02 0.01 0.02 -0.08 -0.05 0.09 0.43 -0.28 0.02 0.00 0.04 0.01 -0.02 0.02 -0.08 0.36 -0.09 -0.00 0.00 -0.00 -0.02 0.01 0.01 0.02 -0.00 -0.00 -0.01 0.02 -0.01 -0.08 -0.42 -0.22 0.36 -0.03 0.30 -0.01 0.01 0.01 0.11 -0.01 0.01 -0.18 0.10 -0.06 -0.00 0.02 0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.02 -0.03 -0.01 0.27 0.10 0.05 -0.14 0.11 -0.01 -0.09 -0.20 -0.15 0.01 0.01 0.01 -0.04 -0.05 -0.02 -0.03 0.03 -0.01 -0.03 -0.18 0.01 -0.03 -0.09 0.09 -0.04 0.02 -0.01 0.04 -0.01 0.00 -0.34 0.67 0.25 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.11 0.20 0.02 -0.20 -0.06 -0.05 -0.00 -0.01 0.00 0.01 0.02 -0.00 0.11 -0.09 -0.00 0.01 0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.04 0.00 0.02 -0.00 -0.00 0.00 -0.12 -0.04 0.24 0.05 -0.21 -0.19 -0.07 0.32 0.05 -0.00 -0.03 0.01 0.00 0.06 -0.03 -0.01 0.01 0.00 -0.03 -0.05 0.05 0.07 0.48 -0.17 -0.02 0.03 -0.03 0.00 -0.01 0.01 0.01 0.07 -0.08 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.02 0.01 0.00 -0.00 -0.02 0.00 0.09 0.35 0.15 0.02 0.24 -0.40 -0.00 -0.00 -0.01 -0.05 0.01 -0.01 0.21 -0.13 0.04 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.01 0.08 0.02 -0.23 -0.16 0.15 -0.06 0.15 -0.19 0.06 -0.01 0.00 -0.01 0.03 -0.05 0.06 -0.01 -0.00 0.00 -0.09 -0.00 0.16 0.04 0.17 -0.11 -0.04 0.11 -0.12 -0.01 0.00 0.01 0.09 -0.14 -0.10 0.00 -0.00 0.01 0.04 -0.01 -0.03 -0.05 0.02 0.01 -0.02 0.00 -0.01 0.28 0.07 -0.32 0.06 -0.10 0.22 -0.02 0.02 0.01 0.08 -0.03 0.02 0.54 -0.34 0.07 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 0.02 -0.24 -0.00 0.19 0.24 0.15 -0.20 0.06 0.00 -0.01 0.00 -0.03 -0.14 0.04 0.00 0.00 0.00 0.05 0.09 -0.09 0.07 0.51 -0.17 0.02 -0.04 0.06 -0.01 -0.00 0.01 0.06 -0.02 -0.10 -0.00 0.00 -0.00 -0.02 0.00 0.01 0.02 -0.01 -0.01 0.01 -0.00 -0.01 -0.09 0.14 0.23 -0.50 -0.21 0.01 0.01 -0.01 -0.00 -0.05 0.01 -0.01 -0.17 0.11 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.22 0.11 0.06 0.21 -0.17 0.48 0.03 0.02 -0.01 -0.00 -0.06 -0.01 -0.07 -0.03 -0.13 -0.11 0.17 -0.07 -0.21 -0.02 -0.01 0.09 0.01 -0.25 0.03 -0.01 -0.01 -0.00 0.04 -0.10 -0.02 -0.00 0.01 -0.00 -0.01 -0.01 0.01 0.04 -0.02 -0.02 0.00 0.02 -0.01 -0.05 -0.08 -0.02 -0.30 -0.27 0.27 -0.00 0.02 -0.00 -0.03 -0.03 0.00 0.27 -0.14 0.06 0.03 -0.04 -0.00 -0.12 -0.01 0.09 -0.02 0.13 -0.08 0.13 0.03 0.08 0.02 -0.01 -0.03 -0.04 -0.02 0.19 0.10 0.04 0.18 -0.23 0.58 0.02 0.02 -0.01 -0.00 -0.07 -0.00 -0.09 -0.02 0.07 0.06 0.09 0.01 -0.15 -0.04 -0.05 0.12 -0.01 0.13 0.06 -0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.01 0.00 0.02 -0.01 -0.06 -0.09 -0.02 -0.33 -0.30 0.31 -0.01 0.01 -0.00 -0.01 -0.01 0.00 0.27 -0.16 0.05 -0.03 0.02 0.01 0.06 0.00 -0.06 0.01 -0.06 0.04 -0.05 -0.01 -0.03 -0.02 0.01 -0.00 -0.12 -0.04 -0.06 0.24 -0.08 0.28 0.08 -0.27 -0.04 -0.01 0.00 0.00 0.03 0.01 0.03 -0.02 -0.01 0.01 0.12 0.21 -0.21 0.01 -0.00 -0.04 -0.01 0.06 0.01 0.01 0.01 -0.00 -0.06 0.15 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.38 -0.29 0.26 0.16 0.14 -0.14 -0.00 0.02 -0.01 -0.10 -0.03 -0.01 0.42 -0.22 0.10 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.06 0.03 0.08 0.02 0.02 0.06 0.05 -0.10 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.05 -0.01 0.12 -0.08 -0.18 0.00 -0.01 -0.01 0.17 -0.54 0.68 -0.01 0.01 -0.00 0.03 -0.08 -0.01 -0.01 0.01 -0.02 -0.10 0.02 0.07 0.14 -0.06 -0.04 -0.02 -0.01 -0.00 0.15 0.10 -0.12 0.11 0.06 -0.03 -0.01 -0.00 0.00 0.04 0.02 0.00 0.11 -0.08 -0.00 0.02 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 0.27 0.13 0.48 -0.04 -0.00 -0.06 0.13 -0.28 0.01 -0.00 0.00 0.00 0.04 -0.02 0.05 -0.02 0.01 -0.02 0.13 -0.44 -0.20 0.01 0.04 -0.04 0.09 0.32 0.08 -0.02 0.03 -0.02 0.09 -0.19 -0.04 0.00 -0.01 -0.00 -0.01 0.02 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 -0.04 -0.03 0.04 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.07 0.04 -0.00 -0.19 -0.18 0.22 0.07 0.01 -0.07 0.01 0.06 -0.04 0.03 0.02 0.00 -0.00 0.01 -0.01 0.20 0.11 0.50 -0.09 -0.08 -0.25 0.11 -0.27 -0.00 -0.00 0.00 0.00 -0.01 -0.04 0.02 -0.01 0.00 0.01 -0.00 -0.46 0.01 0.01 0.04 -0.02 -0.04 0.03 -0.08 -0.02 0.03 -0.02 0.11 -0.29 -0.03 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.02 0.02 0.00 -0.25 -0.19 0.18 -0.13 -0.09 0.06 -0.00 0.01 -0.01 -0.03 0.01 -0.01 0.10 -0.05 0.02 0.02 0.12 -0.13 -0.02 -0.01 0.03 0.00 -0.04 0.03 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.06 -0.02 0.01 -0.15 -0.13 -0.40 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.01 0.06 0.00 -0.29 -0.04 0.41 0.00 0.02 0.01 -0.04 -0.33 0.07 0.00 -0.00 -0.00 -0.03 0.10 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.03 -0.02 -0.02 0.04 0.02 0.00 -0.34 -0.26 0.24 -0.19 -0.13 0.10 -0.00 0.01 -0.01 -0.04 -0.00 -0.01 0.16 -0.09 0.04 0.17 -0.15 0.10 -0.02 0.01 0.00 -0.01 0.04 -0.03 -0.07 -0.00 -0.04 0.00 -0.00 -0.00 -0.33 -0.12 0.40 0.30 -0.32 0.03 0.11 -0.34 -0.04 -0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.01 0.01 0.02 0.14 0.16 -0.22 0.01 0.03 -0.01 -0.08 0.08 -0.15 0.01 0.02 -0.01 -0.03 0.07 0.04 0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 -0.02 0.02 -0.00 0.27 0.17 -0.24 -0.13 -0.14 0.18 -0.00 -0.01 0.01 0.04 0.01 0.01 -0.08 0.04 -0.02 0.09 -0.04 -0.00 -0.02 0.00 0.01 -0.01 0.01 -0.00 -0.02 -0.00 -0.01 -0.00 -0.01 -0.00 0.42 0.17 0.03 -0.06 0.34 0.38 -0.03 0.15 0.04 -0.00 0.00 0.00 -0.01 0.03 -0.02 -0.03 0.05 0.05 0.17 -0.23 -0.30 0.00 -0.03 0.01 -0.15 0.13 -0.26 -0.02 -0.00 0.00 0.06 -0.14 -0.05 0.00 -0.00 0.00 0.03 -0.01 -0.02 -0.03 0.01 0.01 -0.01 -0.03 -0.00 0.05 0.06 0.00 0.23 0.20 -0.20 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.03 0.01 -0.00 0.18 -0.10 -0.03 -0.03 0.00 0.02 -0.01 0.01 -0.00 -0.04 -0.00 -0.02 -0.04 -0.00 -0.03 0.15 0.06 0.17 0.03 0.14 0.21 0.02 -0.01 0.01 0.00 -0.00 0.00 0.01 0.01 0.01 0.03 -0.21 -0.15 0.24 -0.14 -0.14 -0.00 -0.01 -0.00 -0.03 -0.14 -0.24 -0.01 -0.00 -0.00 0.03 -0.08 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.03 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.02 -0.01 0.08 0.06 -0.06 -0.00 -0.01 0.01 -0.03 -0.04 0.01 0.03 0.01 -0.01 0.23 0.49 0.53 0.01 -0.02 -0.04 -0.01 -0.03 -0.02 -0.13 -0.04 -0.10 0.00 0.00 0.02 -0.02 -0.01 -0.14 -0.05 -0.06 -0.16 -0.01 0.03 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.06 -0.04 -0.02 0.02 -0.02 -0.03 0.00 -0.00 -0.00 0.35 0.73 0.52 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 -0.01 -0.01 -0.03 0.04 0.01 0.02 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.03 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.10 -0.00 -0.02 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 -0.07 -0.07 -0.01 0.46 0.02 0.31 0.45 0.03 -0.07 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.34 0.21 0.50 0.00 -0.00 -0.00 0.11 0.11 0.16 -0.00 0.01 -0.01 0.01 -0.03 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.03 0.00 0.07 0.05 -0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 -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 -0.01 0.00 -0.01 -0.00 0.08 0.03 0.07 -0.01 -0.02 -0.06 0.50 0.08 0.41 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.30 0.27 0.60 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.04 -0.01 0.10 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.02 0.08 0.08 0.06 -0.02 0.07 -0.00 -0.00 -0.00 0.02 0.03 -0.00 0.00 0.01 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 0.00 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 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.03 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.05 0.00 0.28 0.49 -0.42 0.54 0.25 0.37 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 -0.00 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 -0.01 -0.00 -0.02 0.02 -0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.03 -0.00 -0.03 0.00 -0.00 -0.00 0.00 -0.03 0.01 0.02 -0.02 -0.04 0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.02 0.04 0.05 0.05 -0.02 0.05 -0.03 -0.05 -0.04 0.35 0.53 -0.07 0.08 0.26 0.71 -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 -0.01 0.01 -0.01 0.49 0.19 0.42 -0.00 0.00 0.01 -0.05 -0.01 -0.03 0.00 -0.00 -0.00 0.00 0.04 -0.01 0.03 0.01 -0.07 0.00 -0.00 -0.00 -0.01 -0.01 -0.06 -0.24 -0.09 0.56 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.04 -0.20 -0.19 -0.17 0.06 -0.20 -0.00 -0.00 -0.00 0.03 0.03 -0.00 0.01 0.01 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 0.00 0.00 -0.01 -0.00 -0.02 0.00 -0.01 -0.02 0.20 0.08 0.17 -0.00 0.00 0.01 -0.09 -0.01 -0.08 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.06 -0.06 -0.12 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.10 -0.03 0.23 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.05 -0.10 0.46 0.44 0.39 -0.14 0.46 0.00 0.00 0.00 -0.05 -0.05 0.00 -0.01 -0.02 -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 0.01 -0.05 0.02 0.02 -0.02 0.29 -0.49 0.30 -0.33 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.20 0.59 -0.26 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.06 -0.02 0.07 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.01 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 -0.04 -0.02 -0.00 0.67 0.28 0.03 0.26 -0.40 -0.04 -0.02 0.04 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.11 0.45 0.09 0.00 -0.00 -0.00 0.02 0.00 0.02 -0.01 -0.00 0.00 0.03 -0.07 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 0.02 -0.02 -0.02 -0.03 0.04 -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 -0.08 -0.02 -0.01 0.02 -0.06 -0.00 0.40 0.34 -0.25 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.67 0.00 0.45 -0.00 -0.00 -0.00 0.06 -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 0.01 0.00 -0.00 -0.03 0.02 -0.02 0.01 -0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.06 0.04 -0.17 0.41 -0.01 0.51 0.43 -0.30 -0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.43 -0.01 -0.26 0.00 0.00 0.00 -0.03 0.00 0.01 -0.00 0.01 -0.00 0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.04 0.02 -0.02 0.01 -0.03 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -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 0.02 -0.04 -0.02 -0.33 0.81 -0.06 -0.23 -0.22 0.14 -0.03 -0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.28 -0.01 0.16 0.00 0.00 0.00 0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.03 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 0.01 -0.01 0.01 -0.00 0.01 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 0.00 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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.01 0.02 -0.05 -0.00 -0.04 0.01 0.00 0.00 0.86 -0.18 -0.38 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 0.02 0.01 0.02 -0.02 -0.01 0.00 -0.00 0.09 -0.06 0.07 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.02 0.12 0.17 -0.08 -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 0.04 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 0.00 0.01 -0.01 0.00 -0.00 -0.15 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 -0.04 0.02 -0.04 0.67 -0.42 0.55 -0.04 0.06 0.02 -0.00 -0.01 0.00 -0.00 0.00 0.04 0.10 0.15 -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 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.04 0.00 0.03 -0.02 -0.00 -0.01 -0.16 0.04 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 -0.16 0.09 -0.12 0.05 -0.12 -0.07 -0.03 -0.05 0.02 -0.02 -0.01 0.10 0.50 0.72 -0.34 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 -0.01 -0.02 -0.01 0.02 -0.45 -0.18 0.57 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 0.01 -0.00 -0.01 0.02 0.01 -0.04 0.08 0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.03 0.02 0.04 -0.01 0.04 0.21 -0.51 -0.31 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.06 -0.08 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 0.00 0.00 0.01 -0.03 -0.00 0.02 0.01 -0.02 -0.38 -0.15 0.48 -0.01 -0.00 -0.01 -0.04 0.02 0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 0.16 0.00 0.07 -0.02 0.00 0.01 0.02 0.01 -0.03 0.07 0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.04 -0.02 -0.04 0.01 -0.05 -0.24 0.59 0.36 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.05 0.07 -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 0.01 0.00 -0.00 -0.00 0.00 0.07 0.03 -0.09 -0.05 -0.01 -0.03 -0.15 0.07 0.13 0.00 -0.00 -0.00 0.00 0.00 0.00 0.87 0.01 0.39 -0.01 0.00 0.00 0.00 0.00 0.01 -0.10 -0.04 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 0.04 -0.10 -0.06 -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 0.01 -0.03 -0.00 -0.00 -0.00 0.00 0.05 0.02 -0.10 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.09 0.00 0.04 -0.01 0.00 0.00 -0.06 -0.02 -0.02 0.85 0.33 0.38 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 -0.01 -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 -0.00 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 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.03 -0.00 -0.47 -0.12 -0.52 -0.11 -0.43 0.53 -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 -0.00 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 -0.01 -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 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.06 -0.06 0.12 0.98 -0.05 -0.08 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 0.01 0.01 -0.02 0.05 -0.02 -0.04 -0.63 0.34 0.66 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.18 -0.01 -0.11 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 -0.01 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 -0.00 -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 0.00 -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 0.02 -0.06 0.47 0.14 0.49 -0.15 -0.46 0.53 -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 0.00 -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 2270.52139 3335.47180 3796.74731 0.99846 -0.04334 -0.03476 0.04143 0.99769 -0.05389 0.03701 0.05237 0.99794 asymmetric 1 0.03815 0.02597 0.02281 0.79486 0.54108 0.47534 487315.8 40.35 65.45 79.76 80.93 89.84 124.29 136.40 160.84 170.77 220.43 235.75 241.40 260.18 265.02 293.84 303.02 343.35 351.01 369.76 371.38 433.79 461.60 493.36 508.04 514.47 562.60 575.74 606.07 721.08 730.89 751.59 786.43 822.73 849.94 923.13 964.20 1062.37 1076.43 1145.59 1190.43 1306.01 1332.00 1356.09 1404.29 1414.35 1467.72 1807.37 2051.24 2299.11 2306.07 2325.97 2374.03 2381.02 2525.69 2542.19 3555.96 3754.42 4119.02 4834.80 4901.23 5041.31 5068.12 5088.49 5259.40 5319.17 5432.78 5509.38 5515.12 5544.63 0.185609 0.206534 0.207478 0.136318 -859.887960 -859.867035 -859.866091 -859.937250 129.602 70.839 149.767 0.000 0.000 0.000 0.889 2.981 41.695 0.889 2.981 31.731 127.824 64.877 76.342 1 0.593 1.984 5.963 2 0.595 1.979 5.004 3 0.596 1.975 4.613 4 0.596 1.975 4.585 5 0.597 1.972 4.378 6 0.601 1.959 3.740 7 0.603 1.953 3.558 8 0.607 1.940 3.238 9 0.609 1.934 3.122 10 0.619 1.899 2.632 11 0.623 1.887 2.505 12 0.625 1.882 2.460 13 0.630 1.866 2.320 14 0.631 1.861 2.285 15 0.640 1.834 2.095 16 0.643 1.825 2.038 17 0.657 1.781 1.813 18 0.659 1.773 1.774 19 0.667 1.751 1.682 20 0.667 1.749 1.674 21 0.693 1.671 1.409 22 0.706 1.634 1.306 23 0.722 1.590 1.199 24 0.729 1.569 1.152 25 0.733 1.560 1.133 26 0.759 1.489 0.996 27 0.766 1.470 0.962 28 0.784 1.424 0.888 29 0.857 1.247 0.655 30 0.863 1.232 0.638 31 0.877 1.200 0.604 32 0.902 1.147 0.551 33 0.928 1.092 0.501 34 0.948 1.052 0.466 0.198570e-62 -62.702086 -144.376889 0.469842e+23 22.671951 52.204097 0.973421e-77 -77.011699 -177.325991 1 0.738390e+01 0.868286 1.999302 2 0.454612e+01 0.657641 1.514273 3 0.372695e+01 0.571353 1.315590 4 0.367265e+01 0.564979 1.300912 5 0.330614e+01 0.519322 1.195782 6 0.238149e+01 0.376849 0.867727 7 0.216683e+01 0.335825 0.773265 8 0.183142e+01 0.262789 0.605094 9 0.172225e+01 0.236095 0.543629 10 0.132226e+01 0.121316 0.279339 11 0.123231e+01 0.090721 0.208892 12 0.120197e+01 0.079895 0.183966 13 0.111035e+01 0.045460 0.104676 14 0.108880e+01 0.036949 0.085079 15 0.974743e+00 -0.011110 -0.025582 16 0.942828e+00 -0.025567 -0.058871 17 0.822171e+00 -0.085038 -0.195806 18 0.802271e+00 -0.095679 -0.220309 19 0.756885e+00 -0.120970 -0.278544 20 0.753164e+00 -0.123110 -0.283472 21 0.630243e+00 -0.200492 -0.461649 22 0.585644e+00 -0.232367 -0.535044 23 0.540513e+00 -0.267194 -0.615237 24 0.521444e+00 -0.282793 -0.651154 25 0.513425e+00 -0.289523 -0.666652 26 0.458794e+00 -0.338382 -0.779154 27 0.445356e+00 -0.351292 -0.808881 28 0.416448e+00 -0.380439 -0.875994 29 0.327592e+00 -0.484667 -1.115988 30 0.321232e+00 -0.493181 -1.135592 31 0.308323e+00 -0.510994 -1.176608 32 0.288045e+00 -0.540539 -1.244638 33 0.268661e+00 -0.570795 -1.314304 34 0.255174e+00 -0.593164 -1.365811 0.230324e+09 8.362339 19.254996 1 0.790081e+01 0.897672 2.066965 2 0.507353e+01 0.705310 1.624037 3 0.426034e+01 0.629444 1.449349 4 0.420652e+01 0.623923 1.436637 5 0.384374e+01 0.584754 1.346445 6 0.293341e+01 0.467373 1.076167 7 0.272377e+01 0.435170 1.002017 8 0.239845e+01 0.379931 0.874823 9 0.229336e+01 0.360472 0.830017 10 0.191363e+01 0.281859 0.649004 11 0.182988e+01 0.262424 0.604253 12 0.180182e+01 0.255712 0.588799 13 0.171774e+01 0.234956 0.541007 14 0.169812e+01 0.229968 0.529522 15 0.159550e+01 0.202897 0.467188 16 0.156720e+01 0.195126 0.449293 17 0.146227e+01 0.165028 0.379991 18 0.144532e+01 0.159965 0.368334 19 0.140712e+01 0.148333 0.341548 20 0.140402e+01 0.147374 0.339341 21 0.130449e+01 0.115441 0.265813 22 0.127005e+01 0.103821 0.239057 23 0.123631e+01 0.092128 0.212132 24 0.122243e+01 0.087224 0.200840 25 0.121666e+01 0.085170 0.196111 26 0.117860e+01 0.071365 0.164323 27 0.116958e+01 0.068031 0.156648 28 0.115071e+01 0.060967 0.140383 29 0.109776e+01 0.040507 0.093271 30 0.109430e+01 0.039136 0.090113 31 0.108742e+01 0.036398 0.083808 32 0.107704e+01 0.032230 0.074212 33 0.106761e+01 0.028412 0.065421 34 0.106135e+01 0.025859 0.059541 0.100000e+01 0.000000 0.000000 0.106272e+09 8.026420 18.481515 0.191952e+07 6.283193 14.467586 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7190 -0.2955 -0.4091 0.8784 -51.5305 -87.3599 -67.1121 -7.8881 -20.3608 -4.0224 17.1370 -18.6924 1.5554 -7.8881 -20.3608 -4.0224 -64.6165 -31.9571 -17.4905 1.5323 -25.7140 -4.8025 1.0961 11.2870 -21.4610 22.3856 -1080.2918 -1049.9757 -576.9311 -93.2727 -209.3005 -8.1793 11.9084 -92.5922 -24.3118 -492.5800 -298.4974 -246.4816 -8.9720 -33.6202 10.4269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0735686 9.141E-10 2.073E-5 0.1856088 0.2065335 -859.8670351 -859.8660909 -859.9372501 6.779001,-17.9259256,11.1469246,0.6962302,-14.2516669,-1.2338214 C01 [X(B1F3H14O7)] 0.2684972 -0.0510307 -0.2115124 -1.310264 -0.0680484 -0.049675 -0.0842634 -1.2297907 0.2285894 -0.0923087 0.2110195 -1.0776329 0.9365387 -0.5673666 0.0508866 -0.563734 0.9215674 -0.009139 0.0610915 -0.0204429 0.4097656 0.3894799 0.1135691 -0.2018044 0.1094468 0.6892701 -0.5033104 -0.190267 -0.4937991 1.3108727 0.4222899 -0.0166529 -0.0490009 -0.0139697 0.4002389 -0.1237834 -0.0169301 -0.0964658 0.8218793 -0.9355154 0.0601549 0.0295168 0.0630056 -0.9135365 0.1412445 0.022098 0.1374177 -0.9116513 0.4127494 -0.021047 -0.0173628 0.0146799 0.3653117 -0.0736471 0.0253976 -0.0520449 0.347225 -1.4109793 -0.0000253 0.1203534 -0.0058827 -1.5847034 -0.1548446 0.0712255 -0.1763387 -1.2197625 1.1591958 0.5978825 0.2641409 0.5957796 0.7992743 0.2160674 0.277079 0.2234462 0.4738851 0.690856 0.120606 -0.0743028 0.1051397 0.4331085 -0.0891248 -0.0689109 -0.0878879 0.3837773 0.8853634 0.0118415 -0.3668028 -0.0197288 0.3464653 0.0030968 -0.3682198 -0.0135653 0.6818465 -1.0535992 0.2321557 0.0490891 0.2525912 -1.0269959 0.1014457 0.0664751 0.0735351 -0.9150732 0.5972214 0.0528732 0.0443127 0.0776942 0.4502778 -0.0035125 -0.0021167 -0.0448997 0.3769357 -0.9877025 0.0678559 0.1774148 0.0735093 -0.6391704 -0.0769256 0.1802929 -0.0760258 -0.8325832 0.4128429 -0.0473809 -0.0092928 -0.0653884 0.3371654 0.0112987 0.0128936 0.0376329 0.3919524 0.4097981 -0.0304759 0.0069995 -0.0216022 0.3616217 0.0766626 -0.0154676 0.0456747 0.3679008 -1.139333 0.0201323 0.0561765 0.0174312 -0.9695456 0.1881613 0.0427416 0.2230575 -1.212119 0.9437245 0.1330276 0.1490389 0.1119651 0.4153088 -0.0123798 0.1374955 -0.0024793 0.437067 0.5248164 -0.2204511 -0.0810869 -0.188864 0.712859 0.0449954 -0.0628956 0.0452238 0.4042948 -1.1092855 -0.0280527 -0.065381 -0.048102 -0.7630685 0.2038469 -0.0554949 0.192662 -0.9252776 0.4323454 -0.0174476 -0.0058944 -0.0209947 0.301429 -0.0799755 0.0013819 -0.0237382 0.364499 0.4199009 -0.0337794 0.0216984 -0.039781 0.5633621 -0.2885092 0.0275611 -0.3269786 0.7091116 2.325148 -0.0743336 -0.0149661 -0.0704607 2.4513819 0.048656 -0.0300976 0.0587122 2.2473139 -0.9510789 -0.0914137 0.3702848 -0.0827961 -0.6500396 0.0649135 0.3775964 0.0746866 -1.1225613 -1.0213555 0.1712153 -0.3206021 0.1720117 -0.810759 0.1929883 -0.3134982 0.1903742 -0.8980229 -1.0431575 -0.3648386 -0.0837404 -0.3676865 -0.9610323 -0.1068147 -0.0871228 -0.0987761 -0.6136427 96.859722|1.0083182|91.1089177|-1.219143|-2.9107498|93.4350616 0.000000817 -0.000007882 0.000026019 0.000011038 -0.000005466 0.000008794 -0.000006323 0.000000604 0.000017231 -0.000004008 0.000009810 0.000010556 0.000025121 -0.000018189 -0.000005514 -0.000009640 0.000033086 0.000000956 0.000020634 0.000002317 -0.000025922 -0.000018782 -0.000019056 -0.000007070 -0.000001951 0.000024080 -0.000002144 0.000001632 -0.000023546 -0.000005846 -0.000021161 -0.000014489 -0.000024875 0.000009124 -0.000003460 -0.000002817 -0.000000909 -0.000040226 -0.000010995 0.000001543 -0.000012036 -0.000001724 -0.000012204 -0.000021301 -0.000012822 0.000025580 0.000025559 0.000010106 -0.000018315 -0.000000262 0.000026712 -0.000009971 0.000017109 0.000014219 -0.000002283 -0.000013049 0.000021966 0.000002851 0.000028647 0.000017595 0.000003161 0.000010365 -0.000010051 0.000009822 0.000079805 0.000055571 0.000033068 -0.000011499 -0.000020099 -0.000013075 -0.000015739 -0.000051651 -0.000025770 -0.000025182 -0.000028194 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:.8721,1.4757,1.2571;1.638,.8138,1.3572;1.096,2.02,.4133;2.9029,-.2662,.2909;2.6236,.1355,-1.5109;3.1845,-.1728,-2.2337;-1.0163,.002,.3903;.0688,.8924,.9724;1.7988,-.3782,-1.5747;-1.789,-.0442,1.0006;2.6875,-.389,1.2388;2.0445,-1.1185,1.2346;-3.1768,-.0791,2.0571;-3.7755,-.7557,1.7139;-2.9144,-.4052,2.928;1.3626,2.5849,-1.0064;.4672,2.4275,-1.3856;1.9044,1.8428,-1.3461;-1.2262,1.8873,-1.6764;-1.2996,1.4229,-2.5194;-1.2422,1.1814,-.996;-.5777,-1.3048,-.0559;.1464,-1.1482,-1.2783;.3061,-1.9211,.8888;-1.6658,-2.1748,-.2718; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8721,1.4757,1.2571;1.638,.8138,1.3572;1.096,2.02,.4133;2.9029,-.2662,.2909;2.6236,.1355,-1.5109;3.1845,-.1728,-2.2337;-1.0163,.002,.3903;.0688,.8924,.9724;1.7988,-.3782,-1.5747;-1.789,-.0442,1.0006;2.6875,-.389,1.2388;2.0445,-1.1185,1.2346;-3.1768,-.0791,2.0571;-3.7755,-.7557,1.7139;-2.9144,-.4052,2.928;1.3626,2.5849,-1.0064;.4672,2.4275,-1.3856;1.9044,1.8428,-1.3461;-1.2262,1.8873,-1.6764;-1.2996,1.4229,-2.5194;-1.2422,1.1814,-.996;-.5777,-1.3048,-.0559;.1464,-1.1482,-1.2783;.3061,-1.9211,.8888;-1.6658,-2.1748,-.2718; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF47 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 818.6941663362 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) -0.0273968174 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.017159 0.000000 1.028822 1.624692 0.000000 2.844584 1.975711 2.916568 0.000000 3.539156 3.107694 3.096304 1.867091 0.000000 4.500059 4.032369 4.022024 2.541991 0.965479 0.000000 2.547413 2.939253 2.921428 3.929612 4.108686 4.956111 0.000000 1.032769 1.617561 1.624579 3.136654 3.642317 4.595793 1.519579 0.000000 3.509279 3.169100 3.193329 2.170756 0.973760 1.548092 3.454119 3.330940 0.000000 3.075308 3.550742 3.595717 4.750497 5.080492 5.934126 0.985763 2.080756 4.429096 0.000000 2.602452 1.600679 3.002880 0.979762 2.800020 3.514533 3.819795 2.927486 2.950562 4.496110 0.000000 2.846918 1.978449 3.380000 1.534159 3.073362 3.771294 3.367054 2.831230 2.915577 3.988162 0.972445 0.000000 4.410325 4.946612 5.036380 6.333768 6.813292 7.673716 2.729903 3.557283 6.167357 1.744465 5.929179 5.386935 0.000000 5.175674 5.647635 5.755617 6.845788 7.220913 8.022776 3.152601 4.247866 6.483091 2.227305 6.490757 5.850976 0.966382 0.000000 4.546088 4.967596 5.318675 6.388567 7.117937 7.993336 3.195018 3.795698 6.518387 2.260840 5.851013 5.288414 0.966226 1.529132 0.000000 2.568031 2.966429 1.551084 3.490642 2.800721 3.525712 3.779109 2.907654 3.048479 4.568713 3.954809 4.382084 6.090018 6.705181 6.535504 0.000000 2.837921 3.390818 1.948671 3.999882 3.149384 3.855466 3.352287 2.841734 3.111394 4.110204 4.444023 4.682655 5.604820 6.143277 6.169771 0.984972 0.000000 2.824411 2.904834 1.944312 2.850441 1.859913 2.547429 3.864497 3.106162 2.235245 4.765425 3.503724 3.930551 6.410456 6.955327 6.822157 0.979590 1.552012 0.000000 3.630143 4.307985 3.126825 5.055406 4.232822 4.899910 2.805291 3.111763 3.780663 3.348664 5.384844 5.310947 4.648701 4.997800 5.413451 2.763578 1.801153 3.148257 0.000000 4.356775 4.901923 3.833555 5.330302 4.250396 4.768184 3.250528 3.787735 3.706311 3.844808 5.770968 5.633350 5.169574 5.366313 5.968550 3.275133 2.327326 3.437782 0.965234 0.000000 3.103776 3.737387 2.855928 4.575271 4.037677 4.791792 1.834119 2.382625 3.466235 2.405755 4.785658 4.589933 3.827961 4.184937 4.550973 2.958814 2.150924 3.234289 0.980508 1.543494 0.000000 3.399615 3.375636 3.751777 3.648758 3.799955 4.492023 1.448902 2.510618 2.968696 2.042817 3.629951 2.928515 3.566884 3.695927 3.895298 4.449522 4.097564 4.211049 3.638116 3.745735 2.739825 0.000000 3.720200 3.608377 3.714923 3.292198 2.799730 3.330819 2.336487 3.039031 1.846965 3.187238 3.656409 3.149324 4.828196 4.948601 5.254836 3.935637 3.591676 3.470067 3.355100 3.200335 2.726709 1.429328 0.000000 3.463275 3.077862 4.047500 3.136803 3.919056 4.592567 2.386503 2.824702 3.267669 2.815148 2.853264 1.945763 4.109525 4.324137 4.102165 5.001227 4.910081 4.660095 4.840614 5.037502 3.946513 1.432931 2.306289 0.000000 4.701604 4.743516 5.068882 4.983254 5.027161 5.602076 2.366172 3.736949 4.114546 2.484756 4.941936 4.141484 3.478309 3.226083 3.863810 5.689130 5.193441 5.481071 4.320495 4.257902 3.459519 1.409812 2.313277 2.302116 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:.8305,.5423,1.8609;1.2006,-.4048,1.8397;1.5179,1.111,1.3484;2.235,-1.6397,.6957;2.7607,-.703,-.8315;3.3696,-1.0427,-1.4993;-1.0624,.4296,.1598;.0135,.5093,1.23;1.877,-.7246,-1.2399;-1.951,.6017,.5504;1.6812,-1.8852,1.4658;.8507,-2.1902,1.0622;-3.515,.9611,1.2344;-4.1721,.7672,.5529;-3.7101,.3368,1.9456;2.4453,1.8255,.331;1.7446,2.2184,-.2388;2.7415,1.0315,-.1605;.1816,2.6478,-1.0242;.2266,2.5108,-1.9786;-.3337,1.8865,-.683;-1.0351,-.7619,-.6641;.0618,-.6597,-1.5748;-.8329,-1.9455,.1179;-2.2301,-.9177,-1.3958; 0.7948576 0.5410752 0.4753388 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= 1.05D-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 -860.073568594328 -860.073568594 1 8.572655286996e+02 -3.676516398106e+03 1.140499829817e+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. PT74.300S Tue Apr 25 09:45:04 2023 -24.64505 -24.64076 -24.63849 -19.17691 -19.14110 -19.13901 -19.13401 -19.12740 -19.12609 -19.12026 -6.85439 -1.19562 -1.15357 -1.14981 -1.08260 -1.03087 -1.02977 -1.02300 -1.01614 -1.00977 -0.99953 -0.57766 -0.56915 -0.56645 -0.55148 -0.54157 -0.53931 -0.53646 -0.53084 -0.52074 -0.49841 -0.49491 -0.44682 -0.42912 -0.42576 -0.42446 -0.41586 -0.41357 -0.40622 -0.40206 -0.39453 -0.38537 -0.38360 -0.36874 -0.36015 -0.33514 -0.33477 -0.33400 -0.33219 -0.32479 -0.32257 -0.00546 0.01436 0.02706 0.03203 0.06194 0.07704 0.08462 0.09488 0.10703 0.10806 0.12521 0.13072 0.13809 0.14086 0.14624 0.15492 0.15536 0.16854 0.17007 0.17660 0.18444 0.18703 0.19661 0.20382 0.20592 0.21476 0.22069 0.22480 0.22952 0.23702 0.23931 0.24961 0.25389 0.25631 0.26258 0.27145 0.27405 0.27564 0.28413 0.28640 0.28941 0.29127 0.29949 0.30814 0.31153 0.31836 0.32435 0.33443 0.34671 0.35651 0.37189 0.39019 0.41387 0.41559 0.43883 0.45080 0.46232 0.47302 0.48549 0.50283 0.50701 0.51206 0.51967 0.52214 0.53341 0.54186 0.54977 0.56771 0.57790 0.58568 0.59287 0.60175 0.61793 0.63753 0.64628 0.65880 0.68066 0.69631 0.74159 0.77339 0.93081 0.94367 0.95101 0.95701 0.96392 0.96774 0.98599 0.99001 1.00036 1.00475 1.03013 1.03688 1.03820 1.04717 1.05425 1.06962 1.07841 1.09478 1.11932 1.13985 1.14465 1.18119 1.19692 1.21453 1.22773 1.24494 1.27247 1.29245 1.30612 1.31061 1.31843 1.33592 1.34806 1.35694 1.36427 1.36733 1.38249 1.38667 1.39480 1.40331 1.42641 1.43566 1.44341 1.46101 1.47102 1.47818 1.49211 1.51312 1.51542 1.51753 1.53157 1.54317 1.56067 1.57653 1.58462 1.59825 1.60757 1.62368 1.66070 1.66330 1.69911 1.70722 1.73585 1.74211 1.76644 1.79674 1.80123 1.84053 1.88812 1.97528 1.98328 2.03953 2.04517 2.07921 2.08433 2.10212 2.12927 2.17463 2.21905 2.23599 2.24834 2.27735 2.28565 2.29404 2.31210 2.37395 2.41287 2.45157 2.48340 2.53159 2.53644 2.57376 2.60931 2.61697 2.69406 2.70721 2.72055 2.76104 2.77493 2.80464 2.82713 2.88301 2.89145 2.92685 3.06967 3.08997 3.09109 3.10549 3.11153 3.12225 3.12635 3.14105 3.15679 3.16343 3.18561 3.19856 3.21724 3.29374 3.29779 3.30863 3.32593 3.33102 3.34227 3.35172 3.47388 3.52766 3.66529 3.67661 3.68034 3.72621 3.73391 3.79079 3.80546 3.80990 3.82980 3.84200 3.85043 3.87122 3.87804 3.88129 3.89664 3.90929 3.91106 3.92712 3.94013 3.95739 3.97028 3.97567 4.09861 4.21868 4.23915 4.37155 4.65230 4.66311 4.98714 4.99200 5.01444 5.02201 5.02926 5.10190 5.23131 5.34088 5.39189 5.39850 5.41194 5.41899 5.46670 5.59183 5.61658 5.63069 5.64625 5.66442 5.69072 5.70933 5.74028 6.32048 6.34159 6.35455 6.39246 6.43890 6.45704 6.47609 6.60897 6.65905 14.55455 49.87621 49.87899 49.90047 49.91111 49.92696 49.96980 49.99923 66.83541 66.85462 66.85792 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 -0.635113 0.432016 0.441878 0.358400 -0.675380 0.364638 -1.020112 0.524842 0.320912 0.537538 -0.645365 0.321428 -0.652049 0.324304 0.326635 -0.731910 0.404580 0.375786 -0.712879 0.311922 0.390086 1.046763 -0.496549 -0.478274 -0.434099 0.00000 0.7190 -0.2955 -0.4091 0.8784 -51.5305 -87.3599 -67.1121 -7.8881 -20.3608 -4.0224 17.1370 -18.6924 1.5554 -7.8881 -20.3608 -4.0224 -64.6165 -31.9571 -17.4905 1.5323 -25.7140 -4.8025 1.0961 11.2870 -21.4610 22.3856 -1080.2917 -1049.9756 -576.9310 -93.2727 -209.3005 -8.1793 11.9084 -92.5922 -24.3118 -492.5800 -298.4974 -246.4816 -8.9720 -33.6202 10.4269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0735686 RMSD=1.216e-09 Dipole=0.2684973,-0.051031,-0.2115126 Quadrupole=6.7790017,-17.9259266,11.1469249,0.6962313,-14.2516678,-1.2338224 PG=C01 [X(B1F3H14O7)] 0 0.8721233048 1.4756742006 1.2571394131 0 1.6379751876 0.8138115841 1.3572467723 0 1.0960066707 2.0199771007 0.4132878105 0 2.9028850665 -0.2661963896 0.2909348227 0 2.6235764192 0.1355376961 -1.5109048863 0 3.1845309075 -0.1728090057 -2.2336783342 0 -1.0163056179 0.0019702021 0.3903369206 0 0.0688214706 0.8923618474 0.9724225269 0 1.7988227007 -0.3781898173 -1.5747244091 0 -1.7890479209 -0.0441587648 1.0006402667 0 2.6874896092 -0.3889619813 1.2388093448 0 2.0445476889 -1.1185214135 1.2345673732 0 -3.1767694376 -0.0791431559 2.0571266854 0 -3.775457512 -0.7556755811 1.7139490017 0 -2.9143605026 -0.4051974952 2.9280011472 0 1.362573259 2.5849118928 -1.006448906 0 0.4672205683 2.4274884896 -1.3855674016 0 1.9043568897 1.8428295929 -1.3461257344 0 -1.2262156613 1.8872516421 -1.6763771428 0 -1.2996169835 1.4229215508 -2.5193994379 0 -1.242156349 1.1813966769 -0.9960023971 0 -0.5776791808 -1.3048436052 -0.0559394108 0 0.1464137498 -1.1482231396 -1.2782885288 0 0.3060837617 -1.9211147264 0.8887631241 0 -1.6658433144 -2.1748318518 -0.2717840281 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8721,1.4757,1.2571;1.638,.8138,1.3572;1.096,2.02,.4133;2.9029,-.2662,.2909;2.6236,.1355,-1.5109;3.1845,-.1728,-2.2337;-1.0163,.002,.3903;.0688,.8924,.9724;1.7988,-.3782,-1.5747;-1.789,-.0442,1.0006;2.6875,-.389,1.2388;2.0445,-1.1185,1.2346;-3.1768,-.0791,2.0571;-3.7755,-.7557,1.7139;-2.9144,-.4052,2.928;1.3626,2.5849,-1.0064;.4672,2.4275,-1.3856;1.9044,1.8428,-1.3461;-1.2262,1.8873,-1.6764;-1.2996,1.4229,-2.5194;-1.2422,1.1814,-.996;-.5777,-1.3048,-.0559;.1464,-1.1482,-1.2783;.3061,-1.9211,.8888;-1.6658,-2.1748,-.2718; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF47 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 818.6941663362 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) -0.0273968174 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.017159 0.000000 1.028822 1.624692 0.000000 2.844584 1.975711 2.916568 0.000000 3.539156 3.107694 3.096304 1.867091 0.000000 4.500059 4.032369 4.022024 2.541991 0.965479 0.000000 2.547413 2.939253 2.921428 3.929612 4.108686 4.956111 0.000000 1.032769 1.617561 1.624579 3.136654 3.642317 4.595793 1.519579 0.000000 3.509279 3.169100 3.193329 2.170756 0.973760 1.548092 3.454119 3.330940 0.000000 3.075308 3.550742 3.595717 4.750497 5.080492 5.934126 0.985763 2.080756 4.429096 0.000000 2.602452 1.600679 3.002880 0.979762 2.800020 3.514533 3.819795 2.927486 2.950562 4.496110 0.000000 2.846918 1.978449 3.380000 1.534159 3.073362 3.771294 3.367054 2.831230 2.915577 3.988162 0.972445 0.000000 4.410325 4.946612 5.036380 6.333768 6.813292 7.673716 2.729903 3.557283 6.167357 1.744465 5.929179 5.386935 0.000000 5.175674 5.647635 5.755617 6.845788 7.220913 8.022776 3.152601 4.247866 6.483091 2.227305 6.490757 5.850976 0.966382 0.000000 4.546088 4.967596 5.318675 6.388567 7.117937 7.993336 3.195018 3.795698 6.518387 2.260840 5.851013 5.288414 0.966226 1.529132 0.000000 2.568031 2.966429 1.551084 3.490642 2.800721 3.525712 3.779109 2.907654 3.048479 4.568713 3.954809 4.382084 6.090018 6.705181 6.535504 0.000000 2.837921 3.390818 1.948671 3.999882 3.149384 3.855466 3.352287 2.841734 3.111394 4.110204 4.444023 4.682655 5.604820 6.143277 6.169771 0.984972 0.000000 2.824411 2.904834 1.944312 2.850441 1.859913 2.547429 3.864497 3.106162 2.235245 4.765425 3.503724 3.930551 6.410456 6.955327 6.822157 0.979590 1.552012 0.000000 3.630143 4.307985 3.126825 5.055406 4.232822 4.899910 2.805291 3.111763 3.780663 3.348664 5.384844 5.310947 4.648701 4.997800 5.413451 2.763578 1.801153 3.148257 0.000000 4.356775 4.901923 3.833555 5.330302 4.250396 4.768184 3.250528 3.787735 3.706311 3.844808 5.770968 5.633350 5.169574 5.366313 5.968550 3.275133 2.327326 3.437782 0.965234 0.000000 3.103776 3.737387 2.855928 4.575271 4.037677 4.791792 1.834119 2.382625 3.466235 2.405755 4.785658 4.589933 3.827961 4.184937 4.550973 2.958814 2.150924 3.234289 0.980508 1.543494 0.000000 3.399615 3.375636 3.751777 3.648758 3.799955 4.492023 1.448902 2.510618 2.968696 2.042817 3.629951 2.928515 3.566884 3.695927 3.895298 4.449522 4.097564 4.211049 3.638116 3.745735 2.739825 0.000000 3.720200 3.608377 3.714923 3.292198 2.799730 3.330819 2.336487 3.039031 1.846965 3.187238 3.656409 3.149324 4.828196 4.948601 5.254836 3.935637 3.591676 3.470067 3.355100 3.200335 2.726709 1.429328 0.000000 3.463275 3.077862 4.047500 3.136803 3.919056 4.592567 2.386503 2.824702 3.267669 2.815148 2.853264 1.945763 4.109525 4.324137 4.102165 5.001227 4.910081 4.660095 4.840614 5.037502 3.946513 1.432931 2.306289 0.000000 4.701604 4.743516 5.068882 4.983254 5.027161 5.602076 2.366172 3.736949 4.114546 2.484756 4.941936 4.141484 3.478309 3.226083 3.863810 5.689130 5.193441 5.481071 4.320495 4.257902 3.459519 1.409812 2.313277 2.302116 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:.8305,.5423,1.8609;1.2006,-.4048,1.8397;1.5179,1.111,1.3484;2.235,-1.6397,.6957;2.7607,-.703,-.8315;3.3696,-1.0427,-1.4993;-1.0624,.4296,.1598;.0135,.5093,1.23;1.877,-.7246,-1.2399;-1.951,.6017,.5504;1.6812,-1.8852,1.4658;.8507,-2.1902,1.0622;-3.515,.9611,1.2344;-4.1721,.7672,.5529;-3.7101,.3368,1.9456;2.4453,1.8255,.331;1.7446,2.2184,-.2388;2.7415,1.0315,-.1605;.1816,2.6478,-1.0242;.2266,2.5108,-1.9786;-.3337,1.8865,-.683;-1.0351,-.7619,-.6641;.0618,-.6597,-1.5748;-.8329,-1.9455,.1179;-2.2301,-.9177,-1.3958; 0.7948576 0.5410752 0.4753388 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= 1.05D-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 -860.073568594328 -860.073568594 1 8.572655286996e+02 -3.676516398106e+03 1.140499829817e+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 7.7881 159.20 0.0251 0.000 50 52 -0.22176 51 52 0.63869 51 54 0.15306 -859.787361315 2 Singlet-A 7.8443 158.06 0.0240 0.000 49 52 -0.14350 50 52 0.63849 51 52 0.18045 3 Singlet-A 7.9938 155.10 0.0996 0.000 46 52 0.33923 46 53 -0.16797 47 52 0.34512 47 53 -0.17111 48 52 -0.28845 48 53 0.11508 49 52 0.24370 50 52 0.13696 4 Singlet-A 8.1027 153.02 0.0625 0.000 46 52 -0.28399 46 53 -0.14636 47 52 0.41286 47 53 0.21440 48 52 0.31312 48 53 0.15365 49 52 0.18229 5 Singlet-A 8.1342 152.42 0.0756 0.000 47 52 -0.32425 48 52 0.14835 49 52 0.54912 49 53 0.14200 6 Singlet-A 8.1884 151.41 0.0145 0.000 46 52 0.45668 48 52 0.46404 48 53 0.12385 49 52 -0.12763 7 Singlet-A 8.4906 146.03 0.0032 0.000 50 53 0.54833 51 53 -0.41436 8 Singlet-A 8.5684 144.70 0.0066 0.000 50 53 0.39479 51 52 -0.15710 51 53 0.51633 51 54 0.17469 9 Singlet-A 8.7061 142.41 0.0356 0.000 45 52 0.39402 46 52 0.15054 46 53 0.29441 47 52 0.17363 47 53 0.24801 48 52 -0.10103 48 53 -0.22401 49 53 0.21406 10 Singlet-A 8.7566 141.59 0.0140 0.000 46 52 -0.10560 49 52 0.14820 49 53 -0.22455 50 53 -0.10162 51 52 -0.12434 51 53 -0.18203 51 54 0.56835 11 Singlet-A 8.7840 141.15 0.0181 0.000 46 52 0.11510 46 53 -0.17586 47 52 -0.19289 47 53 0.29784 48 52 -0.17969 48 53 0.34333 49 53 0.29698 51 54 0.21564 12 Singlet-A 8.8255 140.48 0.0032 0.000 46 52 0.11879 46 53 -0.15191 47 52 -0.12279 47 53 0.41158 49 52 0.10203 49 53 -0.41038 50 54 0.23153 51 54 -0.12471 13 Singlet-A 8.8448 140.18 0.0127 0.000 45 52 -0.23034 47 53 -0.10382 48 53 -0.16083 49 53 0.22868 50 54 0.56228 14 Singlet-A 8.8522 140.06 0.0087 0.000 45 52 0.31739 46 52 -0.13353 46 53 0.18057 47 53 -0.15530 48 53 0.43095 49 53 -0.14434 50 54 0.30617 15 Singlet-A 8.8797 139.63 0.0181 0.000 45 52 -0.41104 46 53 0.47770 47 53 0.16897 48 52 -0.12399 48 53 0.14380 16 Singlet-A 8.9775 138.11 0.0010 0.000 44 52 -0.10349 50 55 0.54922 51 55 -0.40446 17 Singlet-A 9.0314 137.28 0.0017 0.000 44 52 0.67957 51 55 -0.12822 18 Singlet-A 9.0671 136.74 0.0093 0.000 50 55 0.41368 51 55 0.54661 19 Singlet-A 9.1106 136.09 0.0058 0.000 46 54 0.14100 47 54 -0.13489 48 54 0.28216 49 54 0.56891 20 Singlet-A 9.1447 135.58 0.0110 0.000 46 54 0.26225 48 54 0.50213 49 54 -0.35461 PT3456.500S Tue Apr 25 09:52:19 2023 -24.64505 -24.64076 -24.63849 -19.17691 -19.14110 -19.13901 -19.13401 -19.12740 -19.12609 -19.12026 -6.85439 -1.19562 -1.15357 -1.14981 -1.08260 -1.03087 -1.02977 -1.02300 -1.01614 -1.00977 -0.99953 -0.57766 -0.56915 -0.56645 -0.55148 -0.54157 -0.53931 -0.53646 -0.53084 -0.52074 -0.49841 -0.49491 -0.44682 -0.42912 -0.42576 -0.42446 -0.41586 -0.41357 -0.40622 -0.40206 -0.39453 -0.38537 -0.38360 -0.36874 -0.36015 -0.33514 -0.33477 -0.33400 -0.33219 -0.32479 -0.32257 -0.00546 0.01436 0.02706 0.03203 0.06194 0.07704 0.08462 0.09488 0.10703 0.10806 0.12521 0.13072 0.13809 0.14086 0.14624 0.15492 0.15536 0.16854 0.17007 0.17660 0.18444 0.18703 0.19661 0.20382 0.20592 0.21476 0.22069 0.22480 0.22952 0.23702 0.23931 0.24961 0.25389 0.25631 0.26258 0.27145 0.27405 0.27564 0.28413 0.28640 0.28941 0.29127 0.29949 0.30814 0.31153 0.31836 0.32435 0.33443 0.34671 0.35651 0.37189 0.39019 0.41387 0.41559 0.43883 0.45080 0.46232 0.47302 0.48549 0.50283 0.50701 0.51206 0.51967 0.52214 0.53341 0.54186 0.54977 0.56771 0.57790 0.58568 0.59287 0.60175 0.61793 0.63753 0.64628 0.65880 0.68066 0.69631 0.74159 0.77339 0.93081 0.94367 0.95101 0.95701 0.96392 0.96774 0.98599 0.99001 1.00036 1.00475 1.03013 1.03688 1.03820 1.04717 1.05425 1.06962 1.07841 1.09478 1.11932 1.13985 1.14465 1.18119 1.19692 1.21453 1.22773 1.24494 1.27247 1.29245 1.30612 1.31061 1.31843 1.33592 1.34806 1.35694 1.36427 1.36733 1.38249 1.38667 1.39480 1.40331 1.42641 1.43566 1.44341 1.46101 1.47102 1.47818 1.49211 1.51312 1.51542 1.51753 1.53157 1.54317 1.56067 1.57653 1.58462 1.59825 1.60757 1.62368 1.66070 1.66330 1.69911 1.70722 1.73585 1.74211 1.76644 1.79674 1.80123 1.84053 1.88812 1.97528 1.98328 2.03953 2.04517 2.07921 2.08433 2.10212 2.12927 2.17463 2.21905 2.23599 2.24834 2.27735 2.28565 2.29404 2.31210 2.37395 2.41287 2.45157 2.48340 2.53159 2.53644 2.57376 2.60931 2.61697 2.69406 2.70721 2.72055 2.76104 2.77493 2.80464 2.82713 2.88301 2.89145 2.92685 3.06967 3.08997 3.09109 3.10549 3.11153 3.12225 3.12635 3.14105 3.15679 3.16343 3.18561 3.19856 3.21724 3.29374 3.29779 3.30863 3.32593 3.33102 3.34227 3.35172 3.47388 3.52766 3.66529 3.67661 3.68034 3.72621 3.73391 3.79079 3.80546 3.80990 3.82980 3.84200 3.85043 3.87122 3.87804 3.88129 3.89664 3.90929 3.91106 3.92712 3.94013 3.95739 3.97028 3.97567 4.09861 4.21868 4.23915 4.37155 4.65230 4.66311 4.98714 4.99200 5.01444 5.02201 5.02926 5.10190 5.23131 5.34088 5.39189 5.39850 5.41194 5.41899 5.46670 5.59183 5.61658 5.63069 5.64625 5.66442 5.69072 5.70933 5.74028 6.32048 6.34159 6.35455 6.39246 6.43890 6.45704 6.47609 6.60897 6.65905 14.55455 49.87621 49.87899 49.90047 49.91111 49.92696 49.96980 49.99923 66.83541 66.85462 66.85792 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 -0.635113 0.432016 0.441878 0.358400 -0.675380 0.364638 -1.020112 0.524842 0.320912 0.537538 -0.645365 0.321428 -0.652049 0.324304 0.326635 -0.731910 0.404580 0.375786 -0.712879 0.311922 0.390086 1.046763 -0.496549 -0.478274 -0.434099 -0.00000 0.7190 -0.2955 -0.4091 0.8784 -51.5305 -87.3599 -67.1121 -7.8881 -20.3608 -4.0224 17.1370 -18.6924 1.5554 -7.8881 -20.3608 -4.0224 -64.6165 -31.9571 -17.4905 1.5323 -25.7140 -4.8025 1.0961 11.2870 -21.4610 22.3856 -1080.2917 -1049.9756 -576.9310 -93.2727 -209.3005 -8.1793 11.9084 -92.5922 -24.3118 -492.5800 -298.4974 -246.4816 -8.9720 -33.6202 10.4269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0735686 RMSD=1.216e-09 PG=C01 [X(B1F3H14O7)] 0 0.8721233048 1.4756742006 1.2571394131 0 1.6379751876 0.8138115841 1.3572467723 0 1.0960066707 2.0199771007 0.4132878105 0 2.9028850665 -0.2661963896 0.2909348227 0 2.6235764192 0.1355376961 -1.5109048863 0 3.1845309075 -0.1728090057 -2.2336783342 0 -1.0163056179 0.0019702021 0.3903369206 0 0.0688214706 0.8923618474 0.9724225269 0 1.7988227007 -0.3781898173 -1.5747244091 0 -1.7890479209 -0.0441587648 1.0006402667 0 2.6874896092 -0.3889619813 1.2388093448 0 2.0445476889 -1.1185214135 1.2345673732 0 -3.1767694376 -0.0791431559 2.0571266854 0 -3.775457512 -0.7556755811 1.7139490017 0 -2.9143605026 -0.4051974952 2.9280011472 0 1.362573259 2.5849118928 -1.006448906 0 0.4672205683 2.4274884896 -1.3855674016 0 1.9043568897 1.8428295929 -1.3461257344 0 -1.2262156613 1.8872516421 -1.6763771428 0 -1.2996169835 1.4229215508 -2.5193994379 0 -1.242156349 1.1813966769 -0.9960023971 0 -0.5776791808 -1.3048436052 -0.0559394108 0 0.1464137498 -1.1482231396 -1.2782885288 0 0.3060837617 -1.9211147264 0.8887631241 0 -1.6658433144 -2.1748318518 -0.2717840281 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8721,1.4757,1.2571;1.638,.8138,1.3572;1.096,2.02,.4133;2.9029,-.2662,.2909;2.6236,.1355,-1.5109;3.1845,-.1728,-2.2337;-1.0163,.002,.3903;.0688,.8924,.9724;1.7988,-.3782,-1.5747;-1.789,-.0442,1.0006;2.6875,-.389,1.2388;2.0445,-1.1185,1.2346;-3.1768,-.0791,2.0571;-3.7755,-.7557,1.7139;-2.9144,-.4052,2.928;1.3626,2.5849,-1.0064;.4672,2.4275,-1.3856;1.9044,1.8428,-1.3461;-1.2262,1.8873,-1.6764;-1.2996,1.4229,-2.5194;-1.2422,1.1814,-.996;-.5777,-1.3048,-.0559;.1464,-1.1482,-1.2783;.3061,-1.9211,.8888;-1.6658,-2.1748,-.2718; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF47 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 818.6941663362 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) -0.0273968174 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.017159 0.000000 1.028822 1.624692 0.000000 2.844584 1.975711 2.916568 0.000000 3.539156 3.107694 3.096304 1.867091 0.000000 4.500059 4.032369 4.022024 2.541991 0.965479 0.000000 2.547413 2.939253 2.921428 3.929612 4.108686 4.956111 0.000000 1.032769 1.617561 1.624579 3.136654 3.642317 4.595793 1.519579 0.000000 3.509279 3.169100 3.193329 2.170756 0.973760 1.548092 3.454119 3.330940 0.000000 3.075308 3.550742 3.595717 4.750497 5.080492 5.934126 0.985763 2.080756 4.429096 0.000000 2.602452 1.600679 3.002880 0.979762 2.800020 3.514533 3.819795 2.927486 2.950562 4.496110 0.000000 2.846918 1.978449 3.380000 1.534159 3.073362 3.771294 3.367054 2.831230 2.915577 3.988162 0.972445 0.000000 4.410325 4.946612 5.036380 6.333768 6.813292 7.673716 2.729903 3.557283 6.167357 1.744465 5.929179 5.386935 0.000000 5.175674 5.647635 5.755617 6.845788 7.220913 8.022776 3.152601 4.247866 6.483091 2.227305 6.490757 5.850976 0.966382 0.000000 4.546088 4.967596 5.318675 6.388567 7.117937 7.993336 3.195018 3.795698 6.518387 2.260840 5.851013 5.288414 0.966226 1.529132 0.000000 2.568031 2.966429 1.551084 3.490642 2.800721 3.525712 3.779109 2.907654 3.048479 4.568713 3.954809 4.382084 6.090018 6.705181 6.535504 0.000000 2.837921 3.390818 1.948671 3.999882 3.149384 3.855466 3.352287 2.841734 3.111394 4.110204 4.444023 4.682655 5.604820 6.143277 6.169771 0.984972 0.000000 2.824411 2.904834 1.944312 2.850441 1.859913 2.547429 3.864497 3.106162 2.235245 4.765425 3.503724 3.930551 6.410456 6.955327 6.822157 0.979590 1.552012 0.000000 3.630143 4.307985 3.126825 5.055406 4.232822 4.899910 2.805291 3.111763 3.780663 3.348664 5.384844 5.310947 4.648701 4.997800 5.413451 2.763578 1.801153 3.148257 0.000000 4.356775 4.901923 3.833555 5.330302 4.250396 4.768184 3.250528 3.787735 3.706311 3.844808 5.770968 5.633350 5.169574 5.366313 5.968550 3.275133 2.327326 3.437782 0.965234 0.000000 3.103776 3.737387 2.855928 4.575271 4.037677 4.791792 1.834119 2.382625 3.466235 2.405755 4.785658 4.589933 3.827961 4.184937 4.550973 2.958814 2.150924 3.234289 0.980508 1.543494 0.000000 3.399615 3.375636 3.751777 3.648758 3.799955 4.492023 1.448902 2.510618 2.968696 2.042817 3.629951 2.928515 3.566884 3.695927 3.895298 4.449522 4.097564 4.211049 3.638116 3.745735 2.739825 0.000000 3.720200 3.608377 3.714923 3.292198 2.799730 3.330819 2.336487 3.039031 1.846965 3.187238 3.656409 3.149324 4.828196 4.948601 5.254836 3.935637 3.591676 3.470067 3.355100 3.200335 2.726709 1.429328 0.000000 3.463275 3.077862 4.047500 3.136803 3.919056 4.592567 2.386503 2.824702 3.267669 2.815148 2.853264 1.945763 4.109525 4.324137 4.102165 5.001227 4.910081 4.660095 4.840614 5.037502 3.946513 1.432931 2.306289 0.000000 4.701604 4.743516 5.068882 4.983254 5.027161 5.602076 2.366172 3.736949 4.114546 2.484756 4.941936 4.141484 3.478309 3.226083 3.863810 5.689130 5.193441 5.481071 4.320495 4.257902 3.459519 1.409812 2.313277 2.302116 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:.8305,.5423,1.8609;1.2006,-.4048,1.8397;1.5179,1.111,1.3484;2.235,-1.6397,.6957;2.7607,-.703,-.8315;3.3696,-1.0427,-1.4993;-1.0624,.4296,.1598;.0135,.5093,1.23;1.877,-.7246,-1.2399;-1.951,.6017,.5504;1.6812,-1.8852,1.4658;.8507,-2.1902,1.0622;-3.515,.9611,1.2344;-4.1721,.7672,.5529;-3.7101,.3368,1.9456;2.4453,1.8255,.331;1.7446,2.2184,-.2388;2.7415,1.0315,-.1605;.1816,2.6478,-1.0242;.2266,2.5108,-1.9786;-.3337,1.8865,-.683;-1.0351,-.7619,-.6641;.0618,-.6597,-1.5748;-.8329,-1.9455,.1179;-2.2301,-.9177,-1.3958; 0.7948576 0.5410752 0.4753388 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= 3.87D-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 -860.078858580698 -860.113763485516 -0.034904904818 -860.113921703065 -0.000158217549 -860.114075038555 -0.000153335490 -860.114083651156 -0.000008612601 -860.114084557106 -0.000000905950 -860.114084595653 -0.000000038547 -860.114084607613 -0.000000011960 -860.114084607601 0.000000000012 -860.114084607659 -0.000000000058 -860.114084608 10 8.571516294847e+02 -3.676817537353e+03 1.140874352266e+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. PT1671.300S Tue Apr 25 09:55:48 2023 -24.64322 -24.63884 -24.63665 -19.17618 -19.14073 -19.13856 -19.13371 -19.12720 -19.12585 -19.11830 -6.84428 -1.19192 -1.15066 -1.14685 -1.08128 -1.02965 -1.02858 -1.02176 -1.01488 -1.00822 -0.99753 -0.57468 -0.56760 -0.56516 -0.55007 -0.54032 -0.53745 -0.53521 -0.52952 -0.51826 -0.49556 -0.49205 -0.44574 -0.42906 -0.42543 -0.42402 -0.41470 -0.41319 -0.40584 -0.40185 -0.39420 -0.38467 -0.38289 -0.36791 -0.35914 -0.33521 -0.33474 -0.33408 -0.33226 -0.32438 -0.32259 -0.00608 0.01371 0.02639 0.03135 0.05980 0.07554 0.08294 0.09199 0.10488 0.10619 0.12331 0.12848 0.13487 0.13858 0.14375 0.15299 0.15335 0.16438 0.16680 0.17132 0.18186 0.18442 0.19365 0.19923 0.20345 0.21098 0.21488 0.21897 0.22426 0.22844 0.23593 0.24312 0.25034 0.25154 0.25683 0.26235 0.26538 0.26790 0.27413 0.27865 0.28180 0.28407 0.28614 0.29502 0.29607 0.30467 0.30514 0.32103 0.33860 0.34078 0.37159 0.37706 0.40245 0.40526 0.41260 0.42437 0.42618 0.43656 0.44689 0.46172 0.46518 0.47656 0.47961 0.49402 0.49873 0.50553 0.51144 0.52577 0.53155 0.53317 0.54293 0.55479 0.56381 0.56456 0.57193 0.58451 0.59126 0.61883 0.62248 0.63217 0.64156 0.65039 0.66544 0.67209 0.68138 0.69441 0.71680 0.71918 0.72449 0.73781 0.75184 0.76932 0.77044 0.77578 0.78501 0.80224 0.81031 0.82168 0.83072 0.84007 0.85703 0.86024 0.86707 0.87969 0.89952 0.90872 0.91373 0.92140 0.92721 0.93154 0.93893 0.95640 0.96179 0.98240 0.98757 0.99109 0.99804 1.00997 1.01231 1.02122 1.03333 1.03683 1.04822 1.05857 1.06481 1.06948 1.08631 1.09059 1.09569 1.10181 1.11608 1.12809 1.13517 1.14457 1.15512 1.16445 1.16952 1.18599 1.19015 1.20527 1.21752 1.22638 1.22994 1.23579 1.24730 1.25434 1.25923 1.27251 1.28352 1.29514 1.30605 1.31031 1.32753 1.33225 1.33826 1.34626 1.35367 1.36008 1.37954 1.38171 1.39168 1.40284 1.41634 1.42060 1.43275 1.43681 1.44926 1.46047 1.47662 1.47807 1.49241 1.49588 1.51141 1.52630 1.53749 1.55133 1.56654 1.57234 1.58155 1.58757 1.59822 1.60488 1.62322 1.64029 1.64675 1.67026 1.68952 1.69628 1.72383 1.74040 1.74820 1.76578 1.77275 1.79748 1.82664 1.84429 1.85903 1.87608 1.88341 1.89516 1.90771 1.92820 1.96642 1.99172 1.99592 2.03836 2.06649 2.10057 2.11041 2.15252 2.16560 2.18776 2.20224 2.21354 2.23955 2.25376 2.28601 2.33217 2.34986 2.37739 2.39655 2.45626 2.53268 2.55846 2.60608 2.67993 2.71645 2.71907 2.73003 2.73780 2.74593 2.77178 2.78760 2.79903 2.80955 2.81813 2.85760 2.86663 2.92089 2.95712 2.98895 3.02414 3.11055 3.12701 3.13060 3.13667 3.16800 3.20889 3.22659 3.22780 3.24521 3.26957 3.28382 3.28955 3.32496 3.33034 3.34534 3.37232 3.37662 3.40049 3.40281 3.41567 3.43463 3.44808 3.45564 3.47163 3.47770 3.48421 3.49718 3.50550 3.51754 3.52187 3.53570 3.56822 3.57383 3.59488 3.61808 3.66053 3.68398 3.72439 3.79041 3.82205 3.83292 3.86365 3.90319 3.92648 3.97674 4.01359 4.02612 4.03826 4.04324 4.05995 4.08297 4.09914 4.18338 4.21453 4.22241 4.22985 4.23473 4.24566 4.27861 4.28615 4.31142 4.32552 4.33587 4.36210 4.36973 4.38072 4.41851 4.56937 4.63656 4.64784 4.65375 4.66376 4.68125 4.68483 4.69378 4.70843 4.71850 4.72874 4.74329 4.74972 4.76589 4.76784 4.78248 4.80583 4.83712 4.85837 4.86489 4.87235 4.89674 4.91188 4.92101 4.93932 4.96532 4.98489 5.01295 5.02481 5.02901 5.03625 5.05103 5.06231 5.11464 5.12889 5.13211 5.13597 5.16271 5.17181 5.18550 5.19061 5.21212 5.22440 5.23321 5.26772 5.28640 5.29144 5.31735 5.33025 5.34267 5.35229 5.35695 5.37258 5.38398 5.38873 5.40388 5.41440 5.42712 5.43934 5.45270 5.46007 5.46541 5.47842 5.48992 5.50384 5.54075 5.55211 5.57204 5.58220 5.59272 5.60600 5.60767 5.62683 5.64539 5.64872 5.68398 5.70793 5.72210 5.73622 5.76706 5.77563 5.79433 5.81520 5.83199 5.84313 5.90761 5.94757 5.96890 5.97534 6.14274 6.44239 6.46273 6.50870 6.52168 6.54804 6.59119 6.65276 6.65632 6.65847 6.65960 6.67731 6.71437 6.72992 6.75382 6.77018 6.78921 6.80347 6.86124 6.87626 6.91025 6.93856 6.96074 6.96977 6.97975 6.99539 7.00065 7.00791 7.01868 7.03111 7.06045 7.08336 7.10667 7.12146 7.13325 7.16566 7.22155 7.34426 7.37074 7.39826 7.42700 7.44829 7.66094 8.05419 8.07271 14.35811 14.36709 14.38071 14.38732 14.39137 14.39471 14.39780 14.39914 14.41015 14.41623 14.42083 14.43619 14.43939 14.44977 14.45565 14.46725 14.47613 14.52114 14.52334 14.56048 14.60611 14.65372 14.67260 14.68339 14.69251 14.69889 14.70978 14.87629 14.89498 14.97581 15.06069 15.06902 15.07612 15.07733 15.07939 16.00702 19.34352 19.35368 19.37333 19.37527 19.37951 19.40569 19.41032 19.41399 19.44546 19.46901 19.52155 19.57420 19.58708 19.63552 19.66485 49.98421 50.01876 50.03630 50.04308 50.06303 50.08730 50.21283 66.99570 67.06842 67.07651 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 -0.821181 0.504055 0.549489 0.382335 -0.672555 0.321168 -1.288854 0.719115 0.373810 0.608999 -0.741060 0.341675 -0.614036 0.296220 0.291900 -0.866409 0.461305 0.396343 -0.790135 0.289713 0.480554 1.388071 -0.515093 -0.519061 -0.576368 -0.00000 0.8932 -0.0691 -0.0917 0.9006 -51.1318 -86.0536 -66.4233 -7.8360 -19.6298 -3.8838 16.7378 -18.1840 1.4462 -7.8360 -19.6298 -3.8838 -59.9354 -29.0342 -15.4884 1.9644 -24.4049 -3.7065 1.7080 10.9242 -20.0847 21.6787 -1081.4473 -1035.4867 -571.2639 -92.4902 -201.9124 -6.7032 11.0408 -89.2132 -24.1699 -486.0038 -297.5499 -243.9294 -7.7596 -31.8382 9.1873 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF47water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1140846 RMSD=2.121e-09 Dipole=0.3081268,0.0980222,-0.1448609 Quadrupole=6.7667987,-17.4633661,10.6965673,0.6773783,-13.7959921,-1.1347479 PG=C01 [X(B1F3H14O7)] 0 0.8721233048 1.4756742006 1.2571394131 0 1.6379751876 0.8138115841 1.3572467723 0 1.0960066707 2.0199771007 0.4132878105 0 2.9028850665 -0.2661963896 0.2909348227 0 2.6235764192 0.1355376961 -1.5109048863 0 3.1845309075 -0.1728090057 -2.2336783342 0 -1.0163056179 0.0019702021 0.3903369206 0 0.0688214706 0.8923618474 0.9724225269 0 1.7988227007 -0.3781898173 -1.5747244091 0 -1.7890479209 -0.0441587648 1.0006402667 0 2.6874896092 -0.3889619813 1.2388093448 0 2.0445476889 -1.1185214135 1.2345673732 0 -3.1767694376 -0.0791431559 2.0571266854 0 -3.775457512 -0.7556755811 1.7139490017 0 -2.9143605026 -0.4051974952 2.9280011472 0 1.362573259 2.5849118928 -1.006448906 0 0.4672205683 2.4274884896 -1.3855674016 0 1.9043568897 1.8428295929 -1.3461257344 0 -1.2262156613 1.8872516421 -1.6763771428 0 -1.2996169835 1.4229215508 -2.5193994379 0 -1.242156349 1.1813966769 -0.9960023971 0 -0.5776791808 -1.3048436052 -0.0559394108 0 0.1464137498 -1.1482231396 -1.2782885288 0 0.3060837617 -1.9211147264 0.8887631241 0 -1.6658433144 -2.1748318518 -0.2717840281