Gaussian 16 GINC-CIBELES2-217 LAMSABHI Optimization 8h2O-BF3/ CONF111 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7803,-1.2579,.4031;2.1394,-1.0829,.1376;.0329,-1.0257,-.7525;.5447,-2.5497,.8629;.399,-.3,1.4827;.7695,.6538,1.3725;-.6551,-.2216,1.6615;1.546,1.3321,-2.4091;-1.8098,-3.055,1.2085;-2.0281,-.1243,1.8372;-2.3308,.3785,1.0373;1.2474,2.0728,1.2032;1.0185,2.5461,2.0102;-2.3534,-1.0445,1.7017;.6402,2.4307,.5106;.6176,1.4196,-2.7197;.2279,.5598,-2.5311;-2.7068,-2.7247,1.3281;-3.0599,-2.6818,.4333;-.4761,2.7759,-.7236;-.0727,2.3305,-1.5157;-.5747,3.7041,-.96;3.1445,1.118,-1.7187;3.6135,.5696,-2.3565;2.9346,.5113,-.9993;-2.697,1.2004,-.3986;-1.9512,1.8266,-.5142;-2.5429,.5271,-1.0691; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084127/Gau-2700.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084127/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF11 #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 8h2O-BF3/ CONF111 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 16 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 18 20 17 21 19 21 22 27 24 25 27 28 1.3958 1.3956 1.3913 1.4929 1.0291 1.0719 1.5068 1.3876 0.983 1.7543 0.9633 0.9921 0.9854 1.6946 0.9631 0.9882 1.7572 1.6995 0.9626 1.6601 0.9629 0.9943 0.9629 1.7666 0.9631 0.9642 0.9807 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 14 15 15 15 21 21 22 8 8 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 21 14 19 19 21 22 27 22 27 27 24 25 25 27 28 28 110.0697 110.1305 107.8053 109.72 110.8069 108.2712 115.1667 114.7549 107.7037 103.6146 104.1123 105.169 107.0564 103.001 105.2591 103.9452 102.2664 100.3509 99.6138 103.9732 103.2203 102.7734 116.188 110.6856 106.1268 101.095 117.4912 104.6319 99.9066 103.9977 104.1966 102.4935 104.0518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 10 12 16 20 5 5 16 10 10 12 16 20 6 7 8 11 14 15 21 27 6 7 8 11 14 15 21 27 12 10 23 26 18 20 20 26 12 10 23 26 18 20 20 26 8 9 1 1 1 1 1 1 8 9 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.0511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.343 175.1096 174.2863 171.3866 170.5373 172.9106 172.9913 177.2184 182.3369 181.7795 180.7624 180.9146 178.6148 180.4613 181.6726 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 6 13 13 13 8 8 8 17 17 17 17 17 21 21 15 15 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 21 22 27 21 22 27 15 22 27 15 22 27 24 25 24 25 11 28 11 28 11 28 44.2549 170.1739 -76.2503 49.6687 163.3791 -70.7019 -72.4733 36.9315 56.4391 165.8439 -173.5129 76.2472 57.8191 -52.4207 3.2106 -102.8331 109.9569 3.9132 -37.4188 70.0199 -145.2188 -37.78 -76.4645 167.4929 29.2741 172.7813 56.7387 -81.48 -20.943 101.9982 -133.9779 85.1599 -151.8988 -27.875 75.4525 -31.6381 178.4262 71.3355 3.1744 -102.2121 110.3895 5.003 -134.6389 119.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 938.7933735774 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.50D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 34 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00197 0.00223 0.00242 0.00281 0.00307 0.00405 0.00634 0.00873 0.01058 0.01302 0.01467 0.01543 0.01815 0.01884 0.02310 0.02338 0.02592 0.02856 0.03332 0.03738 0.03887 0.04204 0.04487 0.04699 0.05091 0.05581 0.05968 0.06279 0.06679 0.06803 0.06888 0.06978 0.07319 0.07580 0.07839 0.08123 0.08378 0.08746 0.08876 0.09830 0.10550 0.10750 0.11321 0.11775 0.12729 0.12847 0.14120 0.14546 0.15792 0.16023 0.18110 0.24235 0.24820 0.25338 0.31239 0.31610 0.36382 0.40838 0.42488 0.45658 0.46547 0.47126 0.49084 0.49743 0.50515 0.50881 0.53577 0.54011 0.54620 0.54800 0.54858 0.54869 0.54974 0.56090 0.56510 0.58949 2.18058 -6.59369259e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.65571 2.66714 2.65976 2.81086 1.93839 1.98207 2.89182 2.76714 1.85527 3.43812 1.83471 1.86664 1.85843 3.31834 1.82566 1.86560 3.41204 3.29397 1.83305 3.26412 1.82483 1.87192 1.82454 3.41084 1.82479 1.83496 1.85548 1.82520 1.92319 1.92807 1.88933 1.90068 1.93510 1.88730 2.02385 1.98489 1.89060 1.79888 1.77462 1.84985 1.91944 1.83075 1.84758 1.79982 1.83070 1.71239 1.67908 1.83108 1.94902 1.72945 2.08152 1.89790 1.85909 1.72300 2.09438 1.92248 1.67539 1.82774 1.85845 1.82570 1.82165 3.16060 3.10856 2.94692 3.04570 2.90672 2.93536 2.92829 3.03371 3.10699 3.19152 3.15804 3.20876 3.02372 3.16246 3.18772 3.18734 0.80083 3.01001 -1.31062 0.89857 2.89003 -1.18397 -1.30284 0.60288 0.95802 2.86374 -2.93402 1.37733 1.09904 -0.87279 -0.12371 -1.99218 1.70559 -0.16288 -0.61344 1.29357 -2.45299 -0.54598 -1.26028 3.02688 0.50194 3.00852 1.01250 -1.51244 -0.53874 1.64540 -2.44470 1.28737 -2.81167 -0.61859 1.66923 -0.19482 -2.86923 1.54991 0.01701 -1.87722 1.79474 -0.09950 -2.49163 1.89732 -0.00004 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00014 0.00001 0.00006 -0.00002 -0.00004 0.00011 0.00011 0.00002 -0.00035 -0.00001 -0.00001 -0.00000 0.00006 -0.00000 -0.00001 -0.00006 0.00014 -0.00000 -0.00008 -0.00001 0.00001 0.00000 0.00009 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00003 -0.00006 0.00005 0.00004 -0.00004 -0.00005 -0.00007 -0.00007 -0.00014 0.00001 0.00006 0.00003 0.00005 -0.00000 -0.00000 -0.00024 -0.00004 0.00001 0.00006 0.00013 0.00004 -0.00025 -0.00027 0.00001 0.00004 0.00044 -0.00001 0.00013 0.00004 0.00016 -0.00021 0.00002 0.00000 -0.00002 0.00008 -0.00006 -0.00004 0.00011 0.00001 -0.00002 0.00007 0.00008 -0.00001 -0.00012 -0.00002 -0.00008 -0.00009 0.00007 0.00028 0.00007 0.00025 0.00004 0.00019 -0.00001 0.00016 0.00018 -0.00005 -0.00003 -0.00039 -0.00043 -0.00021 -0.00026 -0.00027 -0.00035 -0.00042 -0.00051 -0.00016 -0.00017 -0.00011 -0.00012 -0.00004 -0.00000 -0.00001 -0.00009 -0.00005 -0.00006 0.00010 -0.00020 0.00036 0.00005 -0.00024 0.00032 0.00024 0.00013 0.00018 0.00007 0.00021 0.00039 0.00021 0.00039 0.00043 0.00061 -0.00007 0.00005 0.00002 -0.00005 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00006 0.00001 0.00005 -0.00000 -0.00048 -0.00000 -0.00001 0.00017 0.00003 0.00000 0.00029 -0.00000 -0.00004 -0.00001 0.00011 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00005 -0.00002 0.00000 -0.00002 0.00018 0.00003 -0.00006 0.00007 -0.00006 -0.00010 -0.00011 0.00009 -0.00003 0.00001 -0.00005 -0.00029 -0.00006 -0.00008 -0.00016 0.00004 -0.00009 0.00002 0.00003 -0.00002 0.00003 -0.00004 -0.00016 -0.00003 -0.00001 -0.00005 -0.00004 0.00007 0.00009 0.00017 -0.00008 0.00006 -0.00020 0.00019 -0.00013 -0.00006 -0.00001 0.00018 -0.00023 -0.00004 0.00003 -0.00002 -0.00002 -0.00002 0.00008 -0.00004 0.00006 -0.00000 0.00010 -0.00026 -0.00036 -0.00005 -0.00015 0.00001 0.00006 -0.00011 -0.00006 0.00032 0.00045 0.00038 0.00051 -0.00013 -0.00021 -0.00003 -0.00012 0.00027 0.00025 0.00024 0.00039 0.00037 0.00036 0.00016 0.00009 0.00012 0.00010 0.00004 0.00006 0.00019 0.00026 -0.00010 -0.00002 -0.00008 0.00002 -0.00005 0.00005 -0.00001 0.00009 -0.00000 -0.00009 0.00003 0.00001 -0.00005 -0.00003 0.00013 0.00011 0.00002 -0.00029 -0.00000 0.00004 -0.00000 -0.00042 -0.00000 -0.00002 0.00011 0.00017 -0.00000 0.00021 -0.00001 -0.00002 -0.00001 0.00020 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00004 -0.00005 0.00012 -0.00004 -0.00013 -0.00007 -0.00005 -0.00005 -0.00008 0.00013 -0.00003 0.00001 -0.00029 -0.00033 -0.00005 -0.00002 -0.00003 0.00008 -0.00034 -0.00025 0.00004 0.00002 0.00048 -0.00005 -0.00004 0.00001 0.00015 -0.00025 -0.00003 0.00008 0.00006 0.00026 -0.00015 0.00002 -0.00008 0.00020 -0.00015 0.00001 0.00007 0.00017 -0.00035 -0.00005 -0.00005 -0.00011 0.00005 0.00026 0.00015 0.00022 0.00011 0.00019 0.00008 -0.00009 -0.00018 -0.00010 -0.00018 -0.00038 -0.00037 -0.00033 -0.00032 0.00005 0.00010 -0.00004 0.00001 -0.00029 -0.00038 -0.00014 -0.00023 0.00023 0.00025 0.00023 0.00030 0.00032 0.00030 0.00026 -0.00010 0.00049 0.00016 -0.00021 0.00038 0.00043 0.00040 0.00008 0.00005 0.00013 0.00041 0.00016 0.00044 0.00042 0.00070 2.65571 2.66705 2.65979 2.81088 1.93834 1.98204 2.89195 2.76726 1.85529 3.43783 1.83471 1.86668 1.85843 3.31792 1.82566 1.86558 3.41215 3.29414 1.83305 3.26433 1.82483 1.87189 1.82453 3.41103 1.82478 1.83494 1.85546 1.82521 1.92321 1.92805 1.88932 1.90071 1.93513 1.88725 2.02397 1.98485 1.89047 1.79881 1.77457 1.84981 1.91936 1.83088 1.84755 1.79983 1.83042 1.71207 1.67903 1.83106 1.94898 1.72954 2.08117 1.89765 1.85913 1.72302 2.09485 1.92243 1.67535 1.82775 1.85860 1.82545 1.82163 3.16068 3.10862 2.94718 3.04555 2.90674 2.93528 2.92849 3.03356 3.10700 3.19159 3.15821 3.20841 3.02366 3.16241 3.18761 3.18739 0.80109 3.01016 -1.31040 0.89867 2.89022 -1.18389 -1.30294 0.60270 0.95792 2.86355 -2.93440 1.37696 1.09872 -0.87310 -0.12366 -1.99207 1.70555 -0.16287 -0.61373 1.29319 -2.45314 -0.54621 -1.26006 3.02713 0.50217 3.00882 1.01281 -1.51214 -0.53848 1.64530 -2.44421 1.28753 -2.81188 -0.61820 1.66966 -0.19442 -2.86915 1.54996 0.01714 -1.87682 1.79490 -0.09906 -2.49121 1.89802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.001283 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.986392e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 16 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 18 20 17 21 19 21 22 27 24 25 27 28 1.4053 1.4114 1.4075 1.4874 1.0258 1.0489 1.5303 1.4643 0.9818 1.8194 0.9709 0.9878 0.9834 1.756 0.9661 0.9872 1.8056 1.7431 0.97 1.7273 0.9657 0.9906 0.9655 1.8049 0.9656 0.971 0.9819 0.9659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 14 15 15 15 21 21 22 8 8 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 21 14 19 19 21 22 27 22 27 27 24 25 25 27 28 28 110.1904 110.4705 108.2506 108.9009 110.8728 108.1346 115.958 113.726 108.3234 103.0682 101.6784 105.9888 109.976 104.8942 105.8585 103.1221 104.8917 98.1129 96.2044 104.9131 111.6705 99.0904 119.2622 108.7416 106.5179 98.7204 119.999 110.1499 95.9929 104.7217 106.4815 104.6048 104.3731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 10 10 12 16 20 5 5 16 10 10 12 16 6 7 8 11 14 15 21 27 6 7 8 11 14 15 21 12 10 23 26 18 20 20 26 12 10 23 26 18 20 20 8 9 1 1 1 1 1 1 8 9 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1072 168.8461 174.5055 166.5428 168.1838 167.7787 173.8189 178.0174 182.8607 180.9424 183.8483 173.2462 181.1957 182.6428 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 6 13 13 13 8 8 8 17 17 17 17 17 21 21 15 15 21 21 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 21 22 27 21 22 27 15 22 27 15 22 27 24 25 24 25 11 28 11 28 11 45.884 172.4609 -75.0929 51.484 165.5867 -67.8364 -74.6474 34.5424 54.8904 164.0801 -168.1072 78.9153 62.9706 -50.0069 -7.0879 -114.1432 97.7232 -9.3322 -35.1475 74.1163 -140.5461 -31.2824 -72.2089 173.4275 28.7591 172.3754 58.0119 -86.6566 -30.8677 94.2747 -140.0709 73.7609 -161.0967 -35.4424 95.6398 -11.1622 -164.3948 88.8032 0.9748 -107.557 102.831 -5.7008 -142.7599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0289361228 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7803,-1.2579,.4031;2.1394,-1.0829,.1376;.0329,-1.0257,-.7525;.5447,-2.5497,.8628;.399,-.3,1.4827;.7695,.6538,1.3725;-.655,-.2216,1.6615;1.546,1.3321,-2.4091;-1.8098,-3.055,1.2085;-2.0281,-.1243,1.8372;-2.3308,.3785,1.0373;1.2474,2.0728,1.2032;1.0185,2.5461,2.0102;-2.3534,-1.0445,1.7017;.6402,2.4307,.5106;.6175,1.4196,-2.7197;.2279,.5598,-2.5311;-2.7068,-2.7247,1.3281;-3.0599,-2.6817,.4333;-.4761,2.7759,-.7236;-.0727,2.3305,-1.5157;-.5747,3.7041,-.96;3.1445,1.118,-1.7187;3.6135,.5696,-2.3565;2.9346,.5113,-.9993;-2.697,1.2004,-.3986;-1.9512,1.8266,-.5142;-2.5429,.5271,-1.0691; 0.000000 1.395772 0.000000 1.395642 2.287566 0.000000 1.391280 2.284841 2.279001 0.000000 1.492884 2.334785 2.378390 2.338101 0.000000 2.143489 2.533276 2.806931 3.251563 1.029142 0.000000 2.172091 3.297416 2.635754 2.738163 1.071948 1.696806 0.000000 3.899026 3.559468 3.254696 5.174585 4.373262 3.919628 4.881422 0.000000 3.253769 4.542268 3.370316 2.432815 3.541747 4.520497 3.093058 6.602653 0.000000 3.350948 4.601645 3.430223 3.667588 2.459077 2.940724 1.387632 5.738129 3.005308 0.000000 3.572011 4.788303 3.280578 4.107746 2.847890 3.130529 1.886244 5.274174 3.477027 0.992109 0.000000 3.457153 3.448096 3.860094 4.687959 2.535335 1.506833 3.015505 3.699543 5.969967 3.994702 3.962520 0.000000 4.136454 4.234694 4.621852 5.244838 2.960126 2.012347 3.253045 4.613254 6.325687 4.054923 4.106414 0.963137 0.000000 3.398862 4.757423 3.423115 3.371718 2.859699 3.570049 1.887667 6.144291 2.140289 0.985383 1.570629 4.788697 4.935307 0.000000 3.692853 3.838249 3.729726 4.993780 2.908606 1.979183 3.168099 3.248381 6.048350 3.925240 3.649072 0.988239 1.550887 4.738927 0.000000 4.116657 4.091766 3.192347 5.347428 4.545857 4.166006 4.848477 0.982967 6.429972 5.490721 4.887916 4.026492 4.878675 5.869149 3.384890 0.000000 3.495533 3.670792 2.390712 4.613962 4.108459 3.942154 4.355261 1.532589 5.586050 4.963817 4.394708 4.156176 5.019342 5.210917 3.594729 0.962579 0.000000 3.894460 5.253370 3.836785 3.289243 3.943195 4.847759 3.253687 6.964914 0.963269 2.735330 3.139411 6.218261 6.490323 1.757155 6.200701 6.679102 5.856072 0.000000 4.095792 5.447613 3.703236 3.632516 4.328733 5.164543 3.653001 6.738307 1.517548 3.094553 3.203394 6.461517 6.815455 2.188288 6.311418 6.347128 5.486826 0.962878 0.000000 4.372586 4.740544 3.835621 5.649861 3.885181 3.232434 3.834780 3.002430 6.285783 4.168614 3.505449 2.679082 3.124109 4.899156 1.699526 2.649546 2.945108 6.280272 6.148213 0.000000 4.157632 4.390693 3.443483 5.463975 4.016525 3.444214 4.116650 2.101283 6.280295 4.592519 3.927723 3.033459 3.697191 5.190729 2.150385 1.660059 2.063148 6.370248 6.151780 0.994265 0.000000 5.321228 5.611259 4.773170 6.609536 4.790369 4.068413 4.721200 3.496249 7.205096 4.959169 4.258272 3.265083 3.563852 5.726937 2.293462 3.120405 3.605392 7.149178 6.992642 0.962898 1.564475 0.000000 3.966844 3.049573 3.900119 5.184106 4.449412 3.925719 5.258932 1.754276 7.108242 6.398643 6.174223 3.612207 4.523692 6.826567 3.600596 2.734651 3.078672 7.634517 7.587057 4.104564 3.444102 4.592993 0.000000 4.356882 3.335385 4.235478 5.432531 5.082274 4.690555 5.915365 2.204240 7.433726 7.063762 6.847639 4.531008 5.450607 7.394544 4.530439 3.135330 3.390200 8.023418 7.930307 4.925383 4.170893 5.414460 0.963116 0.000000 3.120486 2.113362 3.292864 4.306812 3.639754 3.214538 4.527948 2.142220 6.332601 5.751297 5.647090 3.183713 4.107200 6.138286 3.350854 3.025421 3.110461 6.907444 6.941289 4.103312 3.552472 4.744510 0.964173 1.518701 0.000000 4.333338 5.375116 3.540208 5.115025 3.921196 3.930984 3.230453 4.697110 4.634482 2.683508 1.694560 4.345724 4.627968 3.093380 3.671121 4.052378 3.675981 4.288135 3.986863 2.742303 3.067860 3.329866 5.989354 6.637363 5.705296 0.000000 4.221008 5.061931 3.482677 5.222852 3.746144 3.512509 3.257140 4.008214 5.178606 3.056335 2.156016 3.638858 3.963493 3.649030 2.851384 3.410021 3.228148 4.967850 4.738417 1.766601 2.187569 2.370340 5.283823 5.995049 5.082925 0.980686 0.000000 4.049332 5.096279 3.024233 4.767836 3.981249 4.116996 3.403030 4.377579 4.307662 3.022542 2.122251 4.681773 5.122678 3.191067 4.031278 3.675545 3.133027 4.043163 3.580648 3.073809 3.090875 3.738909 5.754784 6.289786 5.477938 0.962628 1.531932 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4962,-1.4687,.0129;.6001,-2.3063,.2242;-.2828,-.6759,-1.1157;-1.6513,-2.2255,-.1567;-.6657,-.6225,1.2311;.2035,-.2241,1.6116;-1.3726,.1767,1.1276;2.9009,-.0087,-1.224;-3.6198,-.9043,-.7023;-2.2694,1.219,.9408;-1.7766,1.8485,.3533;1.4526,.4219,2.1529;1.2136,.8469,2.9835;-2.9731,.8312,.3704;1.6127,1.1624,1.5184;2.5111,.7461,-1.7184;1.6499,.4199,-1.9986;-4.0453,-.0401,-.7153;-3.82,.3169,-1.5807;1.6978,2.3053,.2634;2.0576,1.7725,-.495;2.313,3.0345,.3937;3.4597,-1.3645,-.2612;3.7256,-2.0281,-.9067;2.6158,-1.6895,.0732;-.8285,2.7953,-.6841;.0821,2.6981,-.3334;-.8237,2.2754,-1.4943; 0.6501525 0.4528472 0.3527399 -24.64826 -24.64459 -24.64390 -19.14713 -19.13962 -19.13701 -19.13457 -19.13141 -19.12713 -19.12652 -19.12621 -6.85966 -1.20690 -1.16210 -1.15893 -1.05348 -1.03448 -1.03254 -1.02753 -1.02376 -1.01530 -1.00528 -1.00315 -0.58637 -0.56979 -0.54914 -0.54349 -0.54142 -0.53836 -0.53745 -0.53475 -0.53220 -0.52871 -0.50814 -0.49898 -0.44253 -0.43584 -0.42671 -0.42399 -0.41832 -0.41401 -0.40838 -0.40546 -0.40047 -0.39602 -0.38705 -0.38288 -0.37229 -0.36139 -0.33580 -0.33453 -0.33250 -0.33104 -0.32690 -0.32556 -0.32326 -0.00728 0.01343 0.02393 0.02977 0.05804 0.06696 0.07384 0.07900 0.09444 0.10507 0.11701 0.12346 0.12668 0.13233 0.13878 0.14314 0.14586 0.15344 0.15966 0.16567 0.16722 0.17698 0.18030 0.18265 0.18669 0.19642 0.20325 0.21389 0.21596 0.21884 0.21986 0.23044 0.23560 0.24253 0.24837 0.25045 0.26026 0.26197 0.26829 0.27751 0.28275 0.29058 0.29194 0.29529 0.29995 0.30128 0.30524 0.31214 0.31382 0.32415 0.33195 0.34949 0.35677 0.36813 0.36975 0.38344 0.39125 0.39844 0.41841 0.42896 0.43727 0.46022 0.46109 0.47126 0.49136 0.49946 0.50209 0.51795 0.52421 0.53567 0.53944 0.54686 0.55794 0.56232 0.56513 0.57325 0.58059 0.58724 0.59614 0.62002 0.63725 0.64078 0.65741 0.66252 0.67531 0.69019 0.72284 0.76897 0.92339 0.94213 0.95147 0.96187 0.97063 0.97478 0.98083 0.99091 0.99728 1.00907 1.01548 1.02321 1.03594 1.04718 1.05488 1.06084 1.07565 1.08145 1.09875 1.10531 1.11031 1.11783 1.12728 1.14833 1.17104 1.18009 1.22838 1.25141 1.25927 1.26342 1.28099 1.28632 1.28719 1.30216 1.31488 1.33431 1.33510 1.34884 1.35461 1.36026 1.36957 1.37802 1.38880 1.39633 1.40114 1.41070 1.41954 1.43080 1.44570 1.45922 1.47750 1.48451 1.49552 1.50554 1.52237 1.54318 1.54904 1.56556 1.57765 1.59651 1.61454 1.61862 1.63207 1.64283 1.65709 1.66685 1.67374 1.68509 1.71352 1.71883 1.73818 1.74606 1.76356 1.78383 1.83733 1.85051 1.86955 1.97758 2.00065 2.00629 2.01584 2.01870 2.04535 2.04943 2.06523 2.08661 2.13030 2.14913 2.19613 2.27390 2.29943 2.31292 2.31905 2.33943 2.35097 2.39410 2.41460 2.43807 2.46723 2.48718 2.60803 2.61851 2.62726 2.64478 2.66157 2.68656 2.69230 2.72681 2.74457 2.75588 2.78200 2.79972 2.83957 2.86943 2.90226 2.93155 3.06905 3.08392 3.08831 3.10146 3.10991 3.11403 3.12156 3.13430 3.14292 3.14906 3.15677 3.17020 3.17912 3.20714 3.23563 3.28943 3.30328 3.31031 3.32323 3.32620 3.33138 3.35015 3.35557 3.47081 3.58963 3.65571 3.67910 3.69550 3.69979 3.71498 3.76455 3.78460 3.79805 3.80271 3.81397 3.83201 3.83641 3.84619 3.88079 3.88911 3.90078 3.91177 3.92341 3.93413 3.94831 3.95098 3.96009 3.96941 3.98490 4.10370 4.26217 4.27456 4.40635 4.65883 4.66577 4.99429 4.99831 5.00874 5.01985 5.02600 5.03981 5.07182 5.12569 5.36630 5.38688 5.39528 5.40213 5.41383 5.43425 5.48115 5.59802 5.61805 5.62151 5.66637 5.67685 5.68451 5.69731 5.72018 5.85824 6.32021 6.33095 6.35638 6.41189 6.41974 6.45974 6.48045 6.60574 6.62897 14.58407 49.88031 49.88150 49.88451 49.91467 49.92819 49.94895 49.95768 49.98320 66.83129 66.85200 66.85646 1-A. 3.0917 4.3380 -1.8047 5.6244 -83.8842 -80.8564 -66.2348 2.9917 9.1222 7.5118 -6.8924 -3.8646 10.7570 2.9917 9.1222 7.5118 35.7083 5.7158 13.1555 61.9372 -11.0085 -38.1063 -10.9612 8.9717 0.5359 34.7112 -2394.8801 -1286.0516 -466.9549 -7.2121 37.5956 82.2188 65.4990 93.5462 41.9517 -437.8312 -426.3795 -280.7334 61.8757 7.0568 -11.6691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7101,-1.2317,.3315;2.0817,-1.1064,.0527;-.0488,-.9709,-.8295;.4168,-2.5312,.7856;.3657,-.2736,1.416;.7382,.6763,1.3109;-.6632,-.205,1.6076;1.5123,1.2164,-2.3162;-1.468,-2.924,1.0602;-2.114,-.1394,1.7952;-2.4164,.3868,1.0159;1.2436,2.1143,1.1752;1.1229,2.5867,2.0092;-2.3803,-1.0687,1.6144;.6274,2.5403,.5322;.558,1.2579,-2.543;.1947,.4684,-2.1122;-2.403,-2.8483,1.3103;-2.8934,-3.0667,.5076;-.5027,2.9568,-.7279;-.101,2.4439,-1.4742;-.5614,3.8735,-1.0251;3.1731,.9294,-1.631;3.727,.4768,-2.2798;2.9066,.235,-1.0068;-2.7586,1.3603,-.405;-2.0057,1.9826,-.5042;-2.6643,.7495,-1.1472; 0.000000 1.405341 0.000000 1.411391 2.310016 0.000000 1.407486 2.310738 2.293476 0.000000 1.487445 2.344520 2.387573 2.344515 0.000000 2.144839 2.562446 2.813208 3.266117 1.025750 0.000000 2.137310 3.280975 2.627436 2.693150 1.048867 1.681890 0.000000 3.694219 3.366196 3.071101 4.986583 4.179062 3.747957 4.706358 0.000000 2.852815 4.113282 3.065846 1.944683 3.242426 4.229891 2.887868 6.117576 0.000000 3.363094 4.644918 3.441680 3.625541 2.512108 3.005792 1.464308 5.647310 2.951487 0.000000 3.586434 4.836375 3.294563 4.073667 2.887289 3.181531 1.942683 5.217851 3.444265 0.987783 0.000000 3.491710 3.512140 3.899714 4.734610 2.555591 1.530287 3.033573 3.615028 5.722793 4.091131 4.050343 0.000000 4.191063 4.287899 4.699764 5.309341 3.017737 2.070084 3.338476 4.553998 6.162855 4.237321 4.283980 0.966098 0.000000 3.350018 4.727600 3.379038 3.263357 2.865694 3.586387 1.922066 5.985301 2.140474 0.983439 1.574174 4.843289 5.078409 0.000000 3.778174 3.955126 3.826188 5.082181 2.961024 2.023127 3.218526 3.263339 5.875982 4.036207 3.759747 0.987234 1.558600 4.820985 0.000000 3.805787 3.827432 2.876058 5.045474 4.249284 3.901715 4.567163 0.981767 5.880091 5.283177 4.719268 3.876643 4.775709 5.597363 3.332585 0.000000 3.021158 3.275264 1.943184 4.176582 3.609413 3.472173 3.876345 1.528788 4.933189 4.578965 4.075444 3.823062 4.725921 4.783351 3.387099 0.970009 0.000000 3.641810 4.972833 3.694018 2.885653 3.782347 4.721251 3.178388 6.708466 0.970887 2.767089 3.248563 6.159884 6.516139 1.805573 6.231029 6.362132 5.427904 0.000000 4.047664 5.366788 3.777854 3.364728 4.387326 5.276761 3.791158 6.762385 1.535475 3.291561 3.523202 6.663641 7.095548 2.341000 6.620803 6.318316 5.375596 0.965660 0.000000 4.487341 4.878310 3.955094 5.766633 3.973164 3.301070 3.934119 3.100374 6.221897 4.306794 3.647927 2.716818 3.204860 5.021531 1.743096 2.702969 2.931675 6.439292 6.597302 0.000000 4.174745 4.438532 3.475526 5.488783 3.994513 3.403729 4.102469 2.195231 6.091453 4.627553 3.974008 2.989256 3.694862 5.203129 2.136639 1.727297 2.096993 6.407838 6.487857 0.990576 0.000000 5.433231 5.739967 4.875363 6.727259 4.900759 4.167494 4.855517 3.609427 7.167709 5.144718 4.445604 3.345759 3.701291 5.890710 2.369784 3.224708 3.653550 7.350425 7.480267 0.965505 1.567572 0.000000 3.819493 2.858384 3.825514 5.041166 4.314311 3.827274 5.147146 1.819376 6.605346 6.390213 6.208316 3.605802 4.494617 6.735402 3.708822 2.788987 3.052024 7.349551 7.572706 4.293941 3.610920 4.793956 0.000000 4.340435 3.263969 4.296005 5.422342 5.051719 4.676065 5.903393 2.335160 7.050349 7.148534 6.972098 4.559068 5.443196 7.406185 4.666113 3.274404 3.536219 7.843563 8.009716 5.142869 4.378642 5.612706 0.965635 0.000000 2.960943 1.897952 3.196953 4.130865 3.547521 3.204470 4.446618 2.149860 5.778279 5.761754 5.696387 3.325406 4.220011 6.043337 3.588558 2.987034 2.937823 6.562638 6.843659 4.371457 3.760859 5.026593 0.971017 1.533585 0.000000 4.392314 5.451886 3.599660 5.161813 3.968266 3.954695 3.300191 4.681325 4.708232 2.739581 1.755989 4.368438 4.732660 3.181302 3.706136 3.947392 3.525965 4.558632 4.522113 2.782450 3.062708 3.395363 6.072451 6.808705 5.807213 0.000000 4.290136 5.153537 3.557831 5.282656 3.794916 3.539742 3.323807 4.030748 5.177949 3.130817 2.241849 3.659986 4.058297 3.733520 2.884080 3.354765 3.117727 5.175756 5.225690 1.804937 2.186593 2.435697 5.403609 6.187353 5.238086 0.981875 0.000000 4.183016 5.235325 3.146587 4.898089 4.098475 4.198113 3.536086 4.362199 4.449477 3.122554 2.207190 4.746329 5.261216 3.318486 4.106336 3.548244 3.030543 4.364821 4.165846 3.117713 3.090024 3.767815 5.860188 6.496552 5.596387 0.965856 1.538761 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5537,-1.3819,.0545;.4882,-2.3021,.2612;-.3216,-.6396,-1.1232;-1.7858,-2.052,-.0642;-.6262,-.4863,1.2399;.2684,-.1141,1.5768;-1.2936,.3144,1.1237;2.7271,-.2906,-1.2465;-3.3126,-.9368,-.5189;-2.2178,1.4228,.8758;-1.7067,2.0075,.2654;1.5764,.4919,2.09;1.4356,.8955,2.9564;-2.9054,.9888,.3226;1.7696,1.2381,1.473;2.2759,.4398,-1.7227;1.3449,.1676,-1.7122;-3.9448,-.2006,-.5522;-4.0239,.0168,-1.4897;1.9223,2.3593,.1472;2.168,1.7214,-.5697;2.6194,3.0268,.1715;3.241,-1.7096,-.2304;3.5747,-2.419,-.7942;2.3439,-1.9897,.0138;-.6385,2.9296,-.7797;.2708,2.7999,-.4327;-.6456,2.4508,-1.6185; 0.6391993 0.4735097 0.3569861 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 1.21635581e+00 1.70671742e+00 -7.10030840e-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 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001103376 0.005174662 0.005686822 0.010169169 0.003362019 -0.003070793 -0.005060681 0.002772401 -0.008188731 -0.003949737 -0.008966137 0.003617955 0.000408624 0.001545608 0.001326518 -0.000880505 -0.004018970 -0.000432554 0.003640928 -0.001069372 -0.001315734 0.001700103 0.000001179 0.000390207 0.005132405 -0.001415350 -0.000111460 -0.003210114 0.000767739 0.001820004 -0.000280998 -0.000056015 0.000445835 0.002355493 0.000395101 -0.000589567 0.000063100 0.001966026 0.002846231 -0.000234917 -0.000206632 0.000171717 -0.001099102 0.000630458 -0.001095369 -0.000315270 0.002153904 -0.002358007 -0.002063686 -0.004597145 0.001023659 -0.001675939 0.000535673 0.002597928 -0.002370576 -0.000191465 -0.003023136 -0.000574527 -0.000473013 0.000788599 0.000112266 0.000540667 -0.000199762 -0.000483864 0.002640408 -0.000375365 0.000016088 0.003011125 -0.001148909 0.002275314 -0.001102074 -0.002207452 -0.001824736 -0.003879786 0.004904831 -0.002746242 0.000976134 0.001260746 0.002206487 0.002062455 -0.000022929 -0.000205707 -0.002559601 -0.002741283 0.010169169 0.002815710 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.555574995212 -936.555575564377 -0.000000569164 -936.555575562581 0.000000001796 -936.555575572145 -0.000000009564 -936.555575572206 -0.000000000061 -936.555575572 5 9.335079554440e+02 -4.105650680116e+03 1.292771447550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23960.400S Fri May 5 10:41:10 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.944154 -0.452226 -0.390949 -0.420116 -0.954478 0.582174 0.598525 0.414399 0.311189 -0.880774 0.447122 -0.750217 0.331614 0.444892 0.433477 -0.715194 0.314666 -0.597198 0.306061 -0.778961 0.446926 0.342211 -0.661775 0.322787 0.344340 -0.659877 0.384427 0.292799 -0.00000 -24.65903 -24.65644 -24.65463 -19.16289 -19.13693 -19.13408 -19.13297 -19.13250 -19.12758 -19.12660 -19.12268 -6.87549 -1.21398 -1.17181 -1.16764 -1.06410 -1.03109 -1.02698 -1.02279 -1.01985 -1.01331 -1.00569 -1.00264 -0.59892 -0.58105 -0.55103 -0.54856 -0.54319 -0.54183 -0.53645 -0.53480 -0.52997 -0.52250 -0.51139 -0.50555 -0.44254 -0.43472 -0.43322 -0.43140 -0.41955 -0.41491 -0.40750 -0.40623 -0.40530 -0.39712 -0.39024 -0.38477 -0.38031 -0.37033 -0.33801 -0.33664 -0.33163 -0.32816 -0.32689 -0.32354 -0.32304 -0.00591 0.01611 0.02344 0.03098 0.05923 0.06528 0.07353 0.08412 0.09696 0.10394 0.11476 0.12530 0.13120 0.13388 0.13868 0.14415 0.14808 0.15805 0.16192 0.16817 0.16944 0.17168 0.17895 0.18748 0.19282 0.19727 0.20187 0.20598 0.21173 0.22026 0.22116 0.22824 0.23544 0.24193 0.24940 0.25306 0.25623 0.26118 0.27105 0.27237 0.27893 0.27972 0.28550 0.28636 0.28967 0.29700 0.30235 0.30491 0.31188 0.33094 0.33246 0.33768 0.35696 0.35939 0.36591 0.38306 0.38466 0.40014 0.41156 0.42945 0.44337 0.45357 0.46445 0.46878 0.48528 0.50455 0.51381 0.51775 0.52673 0.53467 0.53711 0.54731 0.55132 0.56888 0.57021 0.57743 0.58923 0.59185 0.60000 0.60998 0.63248 0.65247 0.65663 0.66947 0.67500 0.69021 0.71967 0.76951 0.92773 0.94471 0.94914 0.96221 0.96813 0.97691 0.98961 0.99235 1.01470 1.01689 1.02733 1.02826 1.03829 1.04663 1.05784 1.06918 1.07343 1.07696 1.10168 1.10473 1.10913 1.11367 1.12881 1.14679 1.16096 1.17673 1.23662 1.24515 1.25171 1.25954 1.26968 1.27806 1.28569 1.30145 1.30451 1.31727 1.33022 1.33538 1.34384 1.35861 1.36172 1.37010 1.37450 1.38902 1.39306 1.40949 1.41678 1.42004 1.42781 1.45191 1.46006 1.47728 1.49315 1.50060 1.50514 1.51720 1.52881 1.55421 1.57430 1.58751 1.60774 1.61046 1.62746 1.65176 1.65467 1.65950 1.67811 1.67965 1.71063 1.72194 1.73110 1.75648 1.76126 1.79204 1.83318 1.84018 1.84977 1.96942 2.00054 2.01462 2.01859 2.03687 2.04607 2.05195 2.09886 2.12674 2.18847 2.19815 2.22406 2.26076 2.26811 2.29455 2.30630 2.34204 2.37261 2.37868 2.39144 2.41207 2.44211 2.48275 2.58151 2.58522 2.59500 2.61913 2.63897 2.68412 2.68912 2.69835 2.72790 2.74699 2.76196 2.78683 2.81561 2.84705 2.89991 2.92097 3.06724 3.08217 3.08901 3.09811 3.11069 3.11550 3.12579 3.13613 3.14351 3.14570 3.15722 3.16452 3.17487 3.18364 3.22954 3.26903 3.30002 3.30591 3.31830 3.32352 3.32842 3.33846 3.36260 3.45974 3.60725 3.66821 3.67998 3.69353 3.70363 3.71894 3.74756 3.77774 3.79036 3.80046 3.80994 3.82071 3.83066 3.83965 3.87979 3.88947 3.89560 3.91204 3.91493 3.92623 3.93120 3.93918 3.95007 3.95317 3.96774 4.08115 4.23320 4.24789 4.38588 4.64643 4.65982 4.99781 5.00066 5.00645 5.02627 5.03152 5.03798 5.06261 5.10852 5.35676 5.38340 5.39411 5.40006 5.41083 5.43807 5.46205 5.56568 5.62196 5.63548 5.65068 5.66223 5.67716 5.69128 5.70869 5.79158 6.31115 6.32966 6.37736 6.41632 6.43412 6.45877 6.49383 6.62623 6.68395 14.55003 49.87452 49.87886 49.88045 49.91002 49.91981 49.93713 49.94649 49.97007 66.82051 66.84372 66.84778 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.965827 -0.438114 -0.405080 -0.406190 -0.915900 0.594690 0.581245 0.386973 0.313614 -0.859284 0.442886 -0.749699 0.339998 0.431649 0.423541 -0.707402 0.319971 -0.639499 0.314491 -0.756868 0.417406 0.347259 -0.685184 0.331173 0.343667 -0.666226 0.380314 0.294739 -0.00000 1.45786911e+00 1.40402259e+00 -4.90362717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7055 3.5687 -1.2464 5.2934 -81.0394 -78.6489 -68.0796 4.5473 11.7610 6.6678 -5.1168 -2.7262 7.8430 4.5473 11.7610 6.6678 43.5487 -14.7974 23.6424 72.3275 7.4104 -45.8649 -13.5226 9.5560 -6.7481 30.8252 -2146.5790 -1335.8126 -459.2895 1.0942 91.9156 71.9793 61.1191 116.0402 36.9877 -408.1986 -392.5710 -283.1911 52.5478 -8.4015 5.6121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5555756 9.066E-9 1.617E-5 -3.9778758,7.1819873,-3.2041115,3.1618867,4.0067993,8.5945875 C01 [X(B1F3H16O8)] -0.2918491 1.7411758 -1.1046486 0.000059744 0.000011874 0.000052167 -0.000041407 -0.000007420 0.000022395 -0.000010422 -0.000000105 -0.000021760 -0.000000772 0.000004644 0.000010675 -0.000004517 0.000002748 -0.000019220 -0.000012470 0.000002341 0.000016559 0.000003144 0.000004887 -0.000000355 0.000008705 -0.000010291 0.000009043 -0.000002775 0.000000308 -0.000004289 -0.000001589 0.000010339 0.000017507 -0.000024426 0.000006853 -0.000040872 -0.000013283 0.000005402 -0.000008234 -0.000018038 0.000003982 -0.000001686 -0.000008907 0.000011449 -0.000021772 -0.000004153 0.000012962 0.000000071 0.000023605 -0.000025086 -0.000017784 0.000009597 0.000002780 0.000005761 -0.000016484 -0.000005882 0.000014682 0.000009451 0.000001870 -0.000007243 -0.000006515 -0.000003548 -0.000038953 -0.000007134 0.000008155 0.000016428 0.000018684 -0.000009374 -0.000004608 0.000014914 0.000002423 0.000017282 0.000007790 -0.000006322 0.000027002 0.000005529 0.000003449 0.000009447 0.000001104 -0.000007056 0.000000180 -0.000000472 -0.000014326 -0.000017951 0.000011097 -0.000007057 -0.000014472 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7101,-1.2317,.3315;2.0817,-1.1064,.0527;-.0488,-.9709,-.8295;.4168,-2.5312,.7856;.3657,-.2736,1.416;.7382,.6763,1.3109;-.6632,-.205,1.6076;1.5123,1.2164,-2.3162;-1.468,-2.924,1.0602;-2.114,-.1394,1.7952;-2.4164,.3868,1.0159;1.2436,2.1143,1.1752;1.1229,2.5867,2.0092;-2.3803,-1.0687,1.6144;.6274,2.5403,.5322;.558,1.2579,-2.543;.1947,.4684,-2.1122;-2.403,-2.8483,1.3103;-2.8934,-3.0667,.5076;-.5027,2.9568,-.7279;-.101,2.4439,-1.4742;-.5614,3.8735,-1.0251;3.1731,.9294,-1.631;3.727,.4767,-2.2798;2.9066,.235,-1.0068;-2.7586,1.3603,-.405;-2.0057,1.9826,-.5042;-2.6643,.7495,-1.1472; Gaussian 16 GINC-CIBELES2-217 LAMSABHI Optimization 8h2O-BF3/ CONF111 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7101,-1.2317,.3315;2.0817,-1.1064,.0527;-.0488,-.9709,-.8295;.4168,-2.5312,.7856;.3657,-.2736,1.416;.7382,.6763,1.3109;-.6632,-.205,1.6076;1.5123,1.2164,-2.3162;-1.468,-2.924,1.0602;-2.114,-.1394,1.7952;-2.4164,.3868,1.0159;1.2436,2.1143,1.1752;1.1229,2.5867,2.0092;-2.3803,-1.0687,1.6144;.6274,2.5403,.5322;.558,1.2579,-2.543;.1947,.4684,-2.1122;-2.403,-2.8483,1.3103;-2.8934,-3.0667,.5076;-.5027,2.9568,-.7279;-.101,2.4439,-1.4742;-.5614,3.8735,-1.0251;3.1731,.9294,-1.631;3.727,.4768,-2.2798;2.9066,.235,-1.0068;-2.7586,1.3603,-.405;-2.0057,1.9826,-.5042;-2.6643,.7495,-1.1472; Optimization 8h2O-BF3/ CONF111 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF111/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 16 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 18 20 17 21 19 21 22 27 24 25 27 28 1.4053 1.4114 1.4075 1.4874 1.0258 1.0489 1.5303 1.4643 0.9818 1.8194 0.9709 0.9878 0.9834 1.756 0.9661 0.9872 1.8056 1.7431 0.97 1.7273 0.9657 0.9906 0.9655 1.8049 0.9656 0.971 0.9819 0.9659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 14 15 15 15 21 21 22 8 8 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 21 14 19 19 21 22 27 22 27 27 24 25 25 27 28 28 110.1904 110.4705 108.2506 108.9009 110.8728 108.1346 115.958 113.726 108.3234 103.0682 101.6784 105.9888 109.976 104.8942 105.8585 103.1221 104.8917 98.1129 96.2044 104.9131 111.6705 99.0904 119.2622 108.7416 106.5179 98.7204 119.999 110.1499 95.9929 104.7217 106.4815 104.6048 104.3731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 10 12 16 20 5 5 16 10 10 12 16 20 6 7 8 11 14 15 21 27 6 7 8 11 14 15 21 27 12 10 23 26 18 20 20 26 12 10 23 26 18 20 20 26 8 9 1 1 1 1 1 1 8 9 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.0889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.1072 168.8461 174.5055 166.5428 168.1838 167.7787 173.8189 178.0174 182.8607 180.9424 183.8483 173.2462 181.1957 182.6428 182.6212 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 6 13 13 13 8 8 8 17 17 17 17 17 21 21 15 15 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 21 22 27 21 22 27 15 22 27 15 22 27 24 25 24 25 11 28 11 28 11 28 45.884 172.4609 -75.0929 51.484 165.5867 -67.8364 -74.6474 34.5424 54.8904 164.0801 -168.1072 78.9153 62.9706 -50.0069 -7.0879 -114.1432 97.7232 -9.3322 -35.1475 74.1163 -140.5461 -31.2824 -72.2089 173.4275 28.7591 172.3754 58.0119 -86.6566 -30.8677 94.2747 -140.0709 73.7609 -161.0967 -35.4424 95.6398 -11.1622 -164.3948 88.8032 0.9748 -107.557 102.831 -5.7008 -142.7599 108.7083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00106 0.00149 0.00154 0.00194 0.00223 0.00231 0.00312 0.00448 0.00501 0.00646 0.00693 0.00762 0.00813 0.00841 0.00907 0.00953 0.01019 0.01067 0.01168 0.01229 0.01294 0.01356 0.01467 0.01550 0.01612 0.01702 0.01771 0.01898 0.01937 0.02072 0.02174 0.02292 0.02460 0.02582 0.02937 0.02987 0.03361 0.03476 0.04251 0.04294 0.04686 0.05549 0.06104 0.06238 0.06643 0.07151 0.07667 0.08184 0.08534 0.09452 0.10324 0.14060 0.14662 0.16256 0.18822 0.19686 0.25811 0.27488 0.28540 0.34036 0.34155 0.38788 0.42838 0.43672 0.44241 0.44925 0.46043 0.47207 0.49046 0.49707 0.49887 0.50313 0.52319 0.52453 0.52616 0.52632 0.52667 1.05099 Angle between quadratic step and forces= 70.30 degrees. 1 2 3 0.00094484 0.00000140 0.00000000 0.00000101 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.65571 2.66714 2.65976 2.81086 1.93839 1.98207 2.89182 2.76714 1.85527 3.43812 1.83471 1.86664 1.85843 3.31834 1.82566 1.86560 3.41204 3.29397 1.83305 3.26412 1.82483 1.87192 1.82454 3.41084 1.82479 1.83496 1.85548 1.82520 1.92319 1.92807 1.88933 1.90068 1.93510 1.88730 2.02385 1.98489 1.89060 1.79888 1.77462 1.84985 1.91944 1.83075 1.84758 1.79982 1.83070 1.71239 1.67908 1.83108 1.94902 1.72945 2.08152 1.89790 1.85909 1.72300 2.09438 1.92248 1.67539 1.82774 1.85845 1.82570 1.82165 3.16060 3.10856 2.94692 3.04570 2.90672 2.93536 2.92829 3.03371 3.10699 3.19152 3.15804 3.20876 3.02372 3.16246 3.18772 3.18734 0.80083 3.01001 -1.31062 0.89857 2.89003 -1.18397 -1.30284 0.60288 0.95802 2.86374 -2.93402 1.37733 1.09904 -0.87279 -0.12371 -1.99218 1.70559 -0.16288 -0.61344 1.29357 -2.45299 -0.54598 -1.26028 3.02688 0.50194 3.00852 1.01250 -1.51244 -0.53874 1.64540 -2.44470 1.28737 -2.81167 -0.61859 1.66923 -0.19482 -2.86923 1.54991 0.01701 -1.87722 1.79474 -0.09950 -2.49163 1.89732 -0.00004 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00020 0.00000 -0.00009 0.00010 -0.00022 -0.00050 0.00067 -0.00002 0.00020 0.00001 0.00010 -0.00005 -0.00093 0.00000 0.00005 0.00097 -0.00041 -0.00000 0.00130 0.00000 -0.00014 -0.00002 0.00054 -0.00000 -0.00002 -0.00007 0.00001 -0.00003 0.00004 0.00010 -0.00006 -0.00005 0.00001 0.00019 0.00002 -0.00022 -0.00010 -0.00012 -0.00022 -0.00041 0.00027 -0.00000 0.00001 -0.00055 -0.00064 -0.00040 -0.00015 -0.00071 0.00015 -0.00242 -0.00112 0.00002 0.00056 0.00301 -0.00033 -0.00042 -0.00009 0.00063 -0.00039 -0.00008 0.00013 0.00020 0.00028 -0.00015 0.00012 0.00052 -0.00024 -0.00026 -0.00021 0.00014 0.00026 -0.00027 0.00012 0.00008 -0.00005 0.00021 0.00048 0.00036 0.00049 0.00037 0.00060 0.00048 -0.00027 -0.00056 -0.00024 -0.00054 -0.00101 -0.00091 -0.00095 -0.00086 0.00057 0.00105 0.00040 0.00088 -0.00019 -0.00021 0.00008 0.00006 0.00048 0.00137 0.00099 0.00073 0.00163 0.00124 -0.00036 -0.00315 0.00073 -0.00063 -0.00342 0.00046 0.00098 0.00126 0.00025 0.00053 -0.00026 0.00008 -0.00016 0.00018 0.00150 0.00184 -0.00021 0.00020 0.00000 -0.00009 0.00010 -0.00022 -0.00050 0.00067 -0.00002 0.00020 0.00001 0.00010 -0.00005 -0.00093 0.00000 0.00005 0.00097 -0.00041 -0.00000 0.00130 0.00000 -0.00014 -0.00002 0.00054 -0.00000 -0.00002 -0.00007 0.00001 -0.00003 0.00004 0.00010 -0.00006 -0.00005 0.00001 0.00019 0.00002 -0.00022 -0.00010 -0.00012 -0.00022 -0.00041 0.00027 -0.00000 0.00001 -0.00055 -0.00064 -0.00040 -0.00015 -0.00071 0.00015 -0.00242 -0.00112 0.00001 0.00056 0.00301 -0.00033 -0.00042 -0.00009 0.00063 -0.00039 -0.00008 0.00013 0.00020 0.00028 -0.00015 0.00012 0.00052 -0.00024 -0.00026 -0.00021 0.00014 0.00026 -0.00027 0.00012 0.00008 -0.00005 0.00021 0.00048 0.00036 0.00049 0.00037 0.00060 0.00048 -0.00027 -0.00056 -0.00024 -0.00054 -0.00101 -0.00091 -0.00095 -0.00086 0.00057 0.00105 0.00040 0.00088 -0.00019 -0.00021 0.00008 0.00006 0.00048 0.00137 0.00099 0.00073 0.00163 0.00124 -0.00036 -0.00315 0.00073 -0.00063 -0.00342 0.00046 0.00098 0.00126 0.00025 0.00053 -0.00026 0.00008 -0.00016 0.00018 0.00150 0.00184 2.65550 2.66734 2.65976 2.81078 1.93849 1.98185 2.89133 2.76781 1.85525 3.43832 1.83472 1.86674 1.85838 3.31741 1.82566 1.86566 3.41301 3.29356 1.83305 3.26542 1.82484 1.87178 1.82452 3.41138 1.82478 1.83494 1.85541 1.82521 1.92315 1.92812 1.88943 1.90061 1.93504 1.88732 2.02404 1.98491 1.89038 1.79878 1.77451 1.84963 1.91903 1.83102 1.84758 1.79983 1.83015 1.71175 1.67868 1.83093 1.94831 1.72960 2.07910 1.89677 1.85910 1.72356 2.09738 1.92215 1.67497 1.82765 1.85908 1.82531 1.82158 3.16073 3.10876 2.94720 3.04554 2.90684 2.93588 2.92806 3.03346 3.10678 3.19166 3.15830 3.20849 3.02383 3.16254 3.18767 3.18755 0.80131 3.01037 -1.31013 0.89894 2.89063 -1.18349 -1.30311 0.60231 0.95777 2.86320 -2.93503 1.37642 1.09809 -0.87364 -0.12314 -1.99113 1.70599 -0.16200 -0.61363 1.29336 -2.45291 -0.54592 -1.25981 3.02825 0.50293 3.00925 1.01413 -1.51120 -0.53910 1.64225 -2.44397 1.28674 -2.81509 -0.61813 1.67021 -0.19356 -2.86898 1.55044 0.01675 -1.87715 1.79458 -0.09932 -2.49013 1.89916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.004697 0.000945 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.245128e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 942.8333616481 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0293037296 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.405341 0.000000 1.411391 2.310016 0.000000 1.407486 2.310738 2.293476 0.000000 1.487445 2.344520 2.387573 2.344515 0.000000 2.144839 2.562446 2.813208 3.266117 1.025750 0.000000 2.137310 3.280975 2.627436 2.693150 1.048867 1.681890 0.000000 3.694219 3.366196 3.071101 4.986583 4.179062 3.747957 4.706358 0.000000 2.852815 4.113282 3.065846 1.944683 3.242426 4.229891 2.887868 6.117576 0.000000 3.363094 4.644918 3.441680 3.625541 2.512108 3.005792 1.464308 5.647310 2.951487 0.000000 3.586434 4.836375 3.294563 4.073667 2.887289 3.181531 1.942683 5.217851 3.444265 0.987783 0.000000 3.491710 3.512140 3.899714 4.734610 2.555591 1.530287 3.033573 3.615028 5.722793 4.091131 4.050343 0.000000 4.191063 4.287899 4.699764 5.309341 3.017737 2.070084 3.338476 4.553998 6.162855 4.237321 4.283980 0.966098 0.000000 3.350018 4.727600 3.379038 3.263357 2.865694 3.586387 1.922066 5.985301 2.140474 0.983439 1.574174 4.843289 5.078409 0.000000 3.778174 3.955126 3.826188 5.082181 2.961024 2.023127 3.218526 3.263339 5.875982 4.036207 3.759747 0.987234 1.558600 4.820985 0.000000 3.805787 3.827432 2.876058 5.045474 4.249284 3.901715 4.567163 0.981767 5.880091 5.283177 4.719268 3.876643 4.775709 5.597363 3.332585 0.000000 3.021158 3.275264 1.943184 4.176582 3.609413 3.472173 3.876345 1.528788 4.933189 4.578965 4.075444 3.823062 4.725921 4.783351 3.387099 0.970009 0.000000 3.641810 4.972833 3.694018 2.885653 3.782347 4.721251 3.178388 6.708466 0.970887 2.767089 3.248563 6.159884 6.516139 1.805573 6.231029 6.362132 5.427904 0.000000 4.047664 5.366788 3.777854 3.364728 4.387326 5.276761 3.791158 6.762385 1.535475 3.291561 3.523202 6.663641 7.095548 2.341000 6.620803 6.318316 5.375596 0.965660 0.000000 4.487341 4.878310 3.955094 5.766633 3.973164 3.301070 3.934119 3.100374 6.221897 4.306794 3.647927 2.716818 3.204860 5.021531 1.743096 2.702969 2.931675 6.439292 6.597302 0.000000 4.174745 4.438532 3.475526 5.488783 3.994513 3.403729 4.102469 2.195231 6.091453 4.627553 3.974008 2.989256 3.694862 5.203129 2.136639 1.727297 2.096993 6.407838 6.487857 0.990576 0.000000 5.433231 5.739967 4.875363 6.727259 4.900759 4.167494 4.855517 3.609427 7.167709 5.144718 4.445604 3.345759 3.701291 5.890710 2.369784 3.224708 3.653550 7.350425 7.480267 0.965505 1.567572 0.000000 3.819493 2.858384 3.825514 5.041166 4.314311 3.827274 5.147146 1.819376 6.605346 6.390213 6.208316 3.605802 4.494617 6.735402 3.708822 2.788987 3.052024 7.349551 7.572706 4.293941 3.610920 4.793956 0.000000 4.340435 3.263969 4.296005 5.422342 5.051719 4.676065 5.903393 2.335160 7.050349 7.148534 6.972098 4.559068 5.443196 7.406185 4.666113 3.274404 3.536219 7.843563 8.009716 5.142869 4.378642 5.612706 0.965635 0.000000 2.960943 1.897952 3.196953 4.130865 3.547521 3.204470 4.446618 2.149860 5.778279 5.761754 5.696387 3.325406 4.220011 6.043337 3.588558 2.987034 2.937823 6.562638 6.843659 4.371457 3.760859 5.026593 0.971017 1.533585 0.000000 4.392314 5.451886 3.599660 5.161813 3.968266 3.954695 3.300191 4.681325 4.708232 2.739581 1.755989 4.368438 4.732660 3.181302 3.706136 3.947392 3.525965 4.558632 4.522113 2.782450 3.062708 3.395363 6.072451 6.808705 5.807213 0.000000 4.290136 5.153537 3.557831 5.282656 3.794916 3.539742 3.323807 4.030748 5.177949 3.130817 2.241849 3.659986 4.058297 3.733520 2.884080 3.354765 3.117727 5.175756 5.225690 1.804937 2.186593 2.435697 5.403609 6.187353 5.238086 0.981875 0.000000 4.183016 5.235325 3.146587 4.898089 4.098475 4.198113 3.536086 4.362199 4.449477 3.122554 2.207190 4.746329 5.261216 3.318486 4.106336 3.548244 3.030543 4.364821 4.165846 3.117713 3.090024 3.767815 5.860188 6.496552 5.596387 0.965856 1.538761 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5537,-1.3819,.0545;.4882,-2.3021,.2612;-.3216,-.6396,-1.1232;-1.7858,-2.052,-.0642;-.6262,-.4863,1.2399;.2684,-.1141,1.5768;-1.2936,.3144,1.1237;2.7271,-.2906,-1.2465;-3.3126,-.9368,-.5189;-2.2178,1.4228,.8758;-1.7067,2.0075,.2654;1.5764,.4919,2.09;1.4356,.8955,2.9564;-2.9054,.9888,.3226;1.7696,1.2381,1.473;2.2759,.4398,-1.7227;1.3449,.1676,-1.7122;-3.9448,-.2006,-.5522;-4.0239,.0168,-1.4897;1.9223,2.3593,.1472;2.168,1.7214,-.5697;2.6194,3.0268,.1715;3.241,-1.7096,-.2304;3.5747,-2.419,-.7942;2.3439,-1.9897,.0138;-.6385,2.9296,-.7797;.2708,2.7999,-.4327;-.6456,2.4508,-1.6185; 0.6391993 0.4735097 0.3569861 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555575572244 -936.555575572 1 9.335079187025e+02 -4.105650709375e+03 1.292771513550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.94D+01 1.03D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.80D+00 1.33D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.36D-02 1.87D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.08D-04 1.00D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.23D-07 4.13D-05. 57 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.37D-10 1.09D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.92D-13 3.26D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.14D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.076 0.076 104.227 2.867 -0.977 99.893 101.313 0.230 97.870 2.433 -0.688 94.677 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7599.700S Fri May 5 10:57:02 2023 -24.65903 -24.65644 -24.65463 -19.16289 -19.13693 -19.13408 -19.13297 -19.13250 -19.12758 -19.12660 -19.12268 -6.87549 -1.21398 -1.17181 -1.16764 -1.06410 -1.03109 -1.02698 -1.02279 -1.01985 -1.01331 -1.00569 -1.00264 -0.59892 -0.58105 -0.55103 -0.54856 -0.54319 -0.54183 -0.53645 -0.53479 -0.52997 -0.52250 -0.51139 -0.50555 -0.44254 -0.43472 -0.43322 -0.43140 -0.41955 -0.41491 -0.40750 -0.40623 -0.40530 -0.39712 -0.39024 -0.38477 -0.38031 -0.37033 -0.33801 -0.33664 -0.33163 -0.32816 -0.32689 -0.32354 -0.32304 -0.00591 0.01611 0.02344 0.03098 0.05923 0.06528 0.07353 0.08412 0.09696 0.10394 0.11476 0.12530 0.13120 0.13388 0.13868 0.14415 0.14808 0.15805 0.16192 0.16817 0.16944 0.17168 0.17895 0.18748 0.19282 0.19727 0.20187 0.20598 0.21173 0.22026 0.22116 0.22824 0.23544 0.24193 0.24940 0.25306 0.25623 0.26118 0.27105 0.27237 0.27893 0.27972 0.28550 0.28636 0.28967 0.29700 0.30235 0.30491 0.31188 0.33095 0.33246 0.33768 0.35696 0.35939 0.36591 0.38306 0.38466 0.40014 0.41156 0.42945 0.44337 0.45357 0.46445 0.46878 0.48528 0.50455 0.51381 0.51775 0.52673 0.53467 0.53711 0.54731 0.55132 0.56888 0.57021 0.57743 0.58923 0.59185 0.60000 0.60998 0.63249 0.65247 0.65663 0.66947 0.67500 0.69021 0.71967 0.76951 0.92773 0.94471 0.94914 0.96221 0.96813 0.97691 0.98961 0.99235 1.01470 1.01689 1.02733 1.02826 1.03829 1.04663 1.05784 1.06918 1.07343 1.07696 1.10168 1.10473 1.10913 1.11367 1.12881 1.14679 1.16096 1.17673 1.23662 1.24515 1.25171 1.25954 1.26968 1.27806 1.28569 1.30145 1.30451 1.31727 1.33022 1.33538 1.34384 1.35861 1.36172 1.37010 1.37450 1.38902 1.39306 1.40949 1.41678 1.42004 1.42781 1.45191 1.46006 1.47728 1.49315 1.50060 1.50514 1.51720 1.52881 1.55421 1.57430 1.58751 1.60774 1.61046 1.62746 1.65176 1.65467 1.65950 1.67811 1.67965 1.71063 1.72194 1.73110 1.75648 1.76126 1.79204 1.83318 1.84018 1.84977 1.96942 2.00054 2.01462 2.01859 2.03687 2.04607 2.05195 2.09886 2.12674 2.18847 2.19815 2.22406 2.26076 2.26811 2.29455 2.30630 2.34204 2.37261 2.37868 2.39144 2.41207 2.44211 2.48275 2.58151 2.58522 2.59500 2.61913 2.63897 2.68412 2.68912 2.69835 2.72790 2.74699 2.76196 2.78683 2.81561 2.84705 2.89991 2.92097 3.06724 3.08217 3.08901 3.09811 3.11069 3.11550 3.12579 3.13613 3.14351 3.14570 3.15722 3.16452 3.17487 3.18364 3.22954 3.26903 3.30002 3.30591 3.31830 3.32352 3.32842 3.33846 3.36261 3.45974 3.60725 3.66821 3.67998 3.69353 3.70363 3.71894 3.74756 3.77774 3.79036 3.80046 3.80994 3.82071 3.83066 3.83965 3.87979 3.88947 3.89560 3.91204 3.91493 3.92623 3.93120 3.93918 3.95007 3.95317 3.96774 4.08115 4.23320 4.24789 4.38588 4.64643 4.65982 4.99781 5.00066 5.00645 5.02627 5.03152 5.03798 5.06261 5.10852 5.35676 5.38340 5.39411 5.40006 5.41083 5.43807 5.46205 5.56568 5.62196 5.63549 5.65068 5.66223 5.67716 5.69128 5.70869 5.79159 6.31115 6.32966 6.37736 6.41632 6.43412 6.45877 6.49383 6.62623 6.68395 14.55003 49.87453 49.87886 49.88045 49.91002 49.91981 49.93713 49.94649 49.97007 66.82051 66.84372 66.84778 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.965827 -0.438114 -0.405080 -0.406191 -0.915899 0.594689 0.581245 0.386973 0.313614 -0.859284 0.442886 -0.749699 0.339998 0.431649 0.423541 -0.707402 0.319971 -0.639499 0.314490 -0.756867 0.417406 0.347259 -0.685182 0.331173 0.343667 -0.666226 0.380314 0.294739 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.965827 -0.438114 -0.405080 -0.406191 0.260036 0.015252 0.013840 -0.000458 -0.011394 0.007797 -0.010343 0.008827 0.00000 1.45786906e+00 1.40402446e+00 -4.90361220e-01 1.08075512e+02 7.59043531e-02 1.04227235e+02 2.86736657e+00 -9.77132236e-01 9.98933309e+01 -18.5604 -7.4030 -0.0011 0.0008 0.0010 9.2097 32.3183 39.7857 43.1704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4172 39.6129 42.6236 50.6244 60.6980 63.9466 73.9032 80.3278 97.1062 100.8904 119.3783 130.8181 152.1288 177.4128 191.3314 201.8314 210.6721 232.0302 239.1106 240.7649 253.3665 258.8235 267.6045 293.0217 300.2253 313.4606 329.9311 354.6067 365.0559 372.0318 399.4336 418.0777 452.1963 477.1765 491.7848 501.6675 515.9784 530.5736 571.6204 593.0833 644.7693 688.2425 697.9531 725.4244 742.5733 786.6814 836.2702 887.0406 947.9468 989.7169 1002.4244 1066.8559 1225.0912 1335.5487 1599.2036 1602.2707 1603.1407 1628.4859 1640.7447 1658.9226 1659.7763 1734.7938 2183.5905 2637.1887 3261.9001 3335.2405 3361.5331 3436.7655 3466.9202 3476.2412 3701.6648 3710.3734 3738.9323 3815.3119 3820.3331 3828.7641 3833.5246 3834.3228 6.4756 7.4799 5.9546 6.6393 8.6543 5.5041 5.9974 5.4326 7.9150 8.2372 5.5206 7.3160 7.0737 5.8230 6.0307 5.5624 4.2579 1.9065 1.2269 1.6991 3.6333 3.9058 6.2437 1.1512 1.0908 1.3659 1.2152 3.5938 5.1965 1.1830 1.1540 1.0863 1.1583 1.8221 2.6926 4.9028 1.8166 1.7573 1.0859 1.0568 1.0572 1.0388 1.0434 1.0550 10.2989 1.0760 1.0911 1.0382 8.8190 9.7603 5.9121 1.0722 1.0832 1.1175 1.0737 1.0787 1.0783 1.0708 1.0719 1.0736 1.0643 1.0588 1.1385 1.0731 1.0672 1.0662 1.0652 1.0691 1.0639 1.0640 1.0545 1.0535 1.0662 1.0665 1.0668 1.0665 1.0744 1.0735 0.0035 0.0069 0.0064 0.0100 0.0188 0.0133 0.0193 0.0207 0.0440 0.0494 0.0464 0.0738 0.0965 0.1080 0.1301 0.1335 0.1113 0.0605 0.0413 0.0580 0.1374 0.1542 0.2634 0.0582 0.0579 0.0791 0.0779 0.2663 0.4080 0.0965 0.1085 0.1119 0.1395 0.2444 0.3837 0.7270 0.2849 0.2915 0.2090 0.2190 0.2590 0.2899 0.2995 0.3271 3.3460 0.3923 0.4496 0.4813 4.6692 5.6330 3.5002 0.7190 0.9579 1.1744 1.6179 1.6316 1.6329 1.6732 1.7001 1.7408 1.7275 1.8774 3.1984 4.3972 6.6902 6.9878 7.0919 7.4401 7.5342 7.5753 8.5135 8.5453 8.7816 9.1472 9.1737 9.2113 9.3024 9.2990 0.9758 0.6264 9.0485 5.5647 4.2833 4.9866 8.0577 3.9489 1.7123 2.0375 0.2764 8.4617 67.1700 71.8033 59.1104 56.2886 7.2214 103.0223 218.4885 61.0978 28.9648 79.6581 31.6498 189.5038 240.5459 84.6855 53.4214 1.1033 143.8178 199.5418 213.9077 44.2685 222.5830 90.2428 69.7310 25.7113 167.3182 188.9923 234.9566 89.3938 474.6766 78.4884 190.5745 173.8268 20.5493 169.6362 315.8820 250.6489 559.1146 555.7994 485.1544 215.0386 430.8736 21.5133 190.3786 136.8022 127.4398 132.3488 137.3117 118.3074 116.4787 135.4488 3737.2550 2442.4511 1390.5633 848.3582 1804.8581 1152.2955 425.5285 923.2476 353.8718 276.9886 396.3971 150.5098 152.5495 113.1033 201.2757 184.4578 0.01 0.04 -0.10 -0.02 -0.00 -0.15 0.04 0.12 -0.04 -0.01 0.09 -0.15 0.02 -0.04 -0.03 0.03 -0.03 -0.05 0.01 -0.05 0.05 0.14 -0.07 0.11 -0.06 0.07 0.04 -0.02 -0.03 0.15 -0.05 -0.04 0.11 0.01 0.02 -0.07 -0.01 0.05 -0.08 -0.07 -0.01 0.19 -0.01 0.01 -0.09 0.17 -0.13 -0.01 0.18 -0.13 -0.05 -0.12 0.03 0.19 -0.25 0.12 0.23 -0.03 -0.03 -0.13 0.03 -0.05 -0.09 -0.07 0.01 -0.13 0.06 0.05 0.31 0.17 0.01 0.41 0.02 0.05 0.17 -0.09 -0.12 -0.00 -0.07 -0.10 -0.06 -0.15 -0.17 0.03 0.02 0.11 0.06 0.07 0.17 0.06 0.02 0.19 0.12 0.07 0.04 -0.03 -0.09 0.04 0.11 -0.11 0.09 0.12 -0.13 -0.00 0.12 0.12 -0.14 -0.16 0.07 -0.02 -0.13 -0.18 -0.03 0.10 -0.14 -0.02 0.14 -0.10 0.08 0.07 -0.08 0.20 0.02 -0.11 -0.04 0.03 -0.05 -0.01 -0.03 0.13 -0.12 -0.14 0.12 -0.10 -0.12 0.04 -0.05 -0.17 0.15 -0.00 -0.17 0.02 -0.14 -0.10 0.06 -0.13 -0.10 -0.01 -0.11 -0.09 0.07 -0.18 -0.18 -0.05 -0.23 -0.20 0.05 -0.08 -0.12 -0.06 -0.10 0.14 -0.04 -0.15 0.06 -0.16 -0.07 0.13 0.03 0.04 -0.03 0.03 0.05 0.04 0.09 0.03 -0.02 0.04 0.03 -0.09 -0.04 0.05 -0.04 -0.05 0.02 0.03 -0.02 0.06 -0.08 0.09 0.01 0.02 -0.06 -0.02 0.15 0.00 0.07 -0.10 -0.02 0.01 -0.17 -0.07 -0.01 0.12 -0.11 -0.03 0.12 -0.05 0.04 -0.01 -0.07 0.01 0.14 0.10 0.07 0.10 0.10 0.06 0.05 -0.14 -0.07 0.27 -0.38 -0.11 0.29 -0.07 0.00 0.13 0.01 0.02 0.15 -0.11 0.04 0.18 0.02 -0.18 -0.18 -0.10 -0.15 -0.29 0.01 -0.10 -0.14 0.02 -0.07 -0.21 -0.02 -0.04 -0.10 0.11 -0.15 -0.17 -0.02 0.03 0.01 0.04 0.10 0.00 -0.07 0.06 0.02 0.02 -0.05 0.00 -0.08 0.01 0.02 -0.08 -0.05 0.09 -0.04 0.04 -0.01 -0.05 0.03 -0.21 -0.01 -0.03 0.08 0.01 0.07 -0.08 0.04 0.02 -0.10 -0.06 -0.16 0.14 -0.07 -0.08 0.10 0.00 0.05 -0.06 0.01 -0.22 0.09 -0.06 0.01 -0.25 -0.06 0.01 -0.23 -0.01 -0.03 0.08 -0.08 -0.09 0.07 0.05 -0.26 0.07 -0.00 -0.17 -0.03 0.06 -0.28 0.12 0.03 0.31 0.05 0.15 0.23 0.22 0.06 0.25 0.07 0.14 -0.06 -0.08 0.10 -0.12 -0.01 0.17 -0.06 -0.08 0.02 -0.07 0.04 -0.12 -0.19 0.20 0.28 -0.12 0.07 -0.05 0.08 -0.11 -0.04 -0.05 0.03 -0.05 0.01 0.00 -0.06 -0.08 0.02 0.03 0.14 -0.15 -0.05 0.07 -0.07 -0.04 -0.06 0.05 -0.01 -0.07 0.06 -0.08 0.09 -0.04 -0.09 0.16 -0.07 -0.06 -0.01 0.04 -0.02 0.05 -0.08 0.14 0.18 -0.20 0.12 0.27 -0.24 -0.09 0.04 0.01 -0.16 0.09 0.03 0.14 0.05 -0.04 0.17 0.12 -0.09 0.13 0.06 0.03 -0.21 0.15 -0.08 -0.18 0.12 -0.03 -0.18 0.11 -0.02 0.05 -0.14 0.08 0.07 -0.07 0.06 0.06 -0.15 0.09 -0.01 -0.01 -0.05 0.03 0.04 -0.01 -0.05 -0.05 -0.08 0.02 -0.07 -0.02 -0.05 0.03 -0.08 -0.07 0.08 -0.08 -0.08 0.01 -0.10 -0.02 -0.06 0.01 -0.06 -0.12 0.10 -0.07 -0.01 -0.10 -0.03 0.02 -0.04 -0.13 0.14 -0.02 -0.20 0.20 -0.07 -0.05 -0.01 -0.12 -0.01 0.09 -0.05 -0.03 -0.07 0.02 -0.04 -0.05 0.06 -0.10 -0.16 0.13 -0.28 -0.26 0.12 0.23 0.04 -0.05 0.13 -0.01 -0.04 0.32 -0.05 -0.09 0.03 -0.04 0.03 0.04 -0.04 0.05 0.02 -0.03 0.02 0.14 0.14 0.23 0.16 0.10 0.18 0.14 0.33 0.12 0.04 -0.02 0.02 0.01 -0.04 0.12 0.15 -0.06 0.01 0.04 0.00 -0.07 -0.02 0.01 -0.02 -0.03 -0.04 0.03 0.01 0.05 -0.07 0.05 -0.05 -0.06 0.02 0.02 0.02 0.05 0.04 -0.07 -0.00 0.10 -0.05 0.02 -0.09 0.01 0.06 -0.08 0.01 0.04 0.04 -0.06 -0.05 -0.10 -0.02 0.08 -0.07 -0.11 0.08 -0.08 -0.14 0.01 0.01 0.06 -0.09 -0.02 0.06 -0.22 -0.13 -0.06 -0.15 -0.10 -0.07 -0.24 -0.11 -0.01 -0.00 -0.03 0.03 -0.01 -0.06 0.07 0.00 -0.01 0.05 -0.12 0.37 0.09 -0.12 0.15 -0.00 -0.24 0.60 -0.04 0.02 -0.07 -0.04 0.03 -0.07 -0.08 -0.01 -0.06 -0.05 0.02 -0.07 -0.03 0.04 -0.08 -0.04 0.00 -0.05 0.01 0.05 -0.06 -0.00 -0.04 -0.04 -0.06 0.05 0.10 0.03 0.14 0.02 0.11 0.12 0.02 0.09 -0.22 0.25 0.22 -0.51 0.41 0.09 0.10 0.07 0.12 -0.17 0.14 0.11 -0.07 -0.05 -0.04 -0.06 -0.07 -0.02 0.13 0.17 0.05 0.18 0.22 0.05 -0.06 -0.05 -0.03 -0.07 -0.08 -0.00 -0.04 -0.06 -0.05 0.01 -0.00 -0.04 0.07 -0.00 -0.01 0.02 -0.04 -0.05 -0.01 0.01 -0.03 -0.00 0.00 -0.06 -0.06 -0.04 -0.01 -0.04 -0.02 0.08 -0.05 -0.07 -0.14 -0.06 0.24 0.24 -0.04 -0.01 -0.03 -0.03 -0.23 0.25 -0.01 -0.16 0.14 0.05 -0.17 0.15 0.02 0.01 0.01 -0.02 -0.12 -0.01 0.20 -0.13 -0.16 0.22 -0.16 -0.17 -0.05 0.07 -0.02 -0.04 0.12 -0.04 0.18 -0.12 -0.15 -0.10 0.04 -0.08 0.06 0.03 -0.01 0.05 0.08 -0.01 -0.01 -0.11 0.01 -0.10 -0.16 0.01 0.02 0.07 -0.06 0.06 0.07 -0.04 0.06 0.03 0.03 -0.08 -0.02 -0.00 -0.05 -0.00 -0.00 -0.09 -0.02 -0.06 0.07 0.15 -0.11 0.08 0.14 -0.13 0.10 0.29 -0.19 0.05 0.08 -0.03 -0.06 -0.07 -0.13 0.01 0.00 -0.08 -0.06 0.23 0.14 0.26 0.11 -0.05 0.24 0.08 -0.00 0.18 0.06 -0.01 -0.04 -0.04 -0.06 -0.03 -0.10 -0.06 -0.00 -0.14 -0.09 -0.06 -0.08 -0.09 0.16 0.13 0.29 -0.07 0.23 0.21 0.02 -0.18 -0.08 0.16 0.07 0.22 0.02 -0.02 -0.08 0.01 0.01 -0.15 -0.12 -0.18 -0.09 -0.10 -0.19 -0.09 -0.04 -0.13 0.06 -0.05 -0.11 0.04 -0.11 -0.05 -0.05 -0.15 -0.01 0.01 -0.07 -0.03 0.08 -0.16 -0.03 -0.05 -0.02 0.00 0.06 -0.04 -0.08 0.07 -0.01 0.12 -0.01 0.03 -0.03 0.04 0.01 -0.05 0.04 0.10 0.00 0.06 -0.01 0.07 -0.03 0.02 -0.04 0.05 0.01 -0.02 0.04 -0.00 -0.05 0.01 -0.03 -0.01 -0.04 -0.27 0.16 -0.19 0.01 -0.09 -0.08 0.02 -0.09 -0.07 0.03 0.02 0.03 0.04 0.03 0.02 -0.04 -0.02 -0.07 0.03 0.01 0.02 -0.21 -0.07 0.04 -0.18 -0.16 0.26 -0.28 0.16 -0.08 -0.35 0.24 -0.05 0.01 -0.01 -0.01 -0.07 -0.05 -0.01 0.04 -0.03 -0.09 0.29 0.05 -0.06 0.29 0.06 -0.07 0.33 -0.02 0.02 0.00 -0.02 0.02 0.01 -0.01 0.01 0.03 0.05 -0.03 -0.07 -0.07 0.01 -0.02 -0.03 -0.05 -0.19 -0.12 -0.02 -0.09 -0.10 0.21 0.00 -0.02 -0.00 0.01 -0.02 -0.02 0.01 -0.04 0.00 0.31 0.05 0.00 -0.24 0.06 0.05 -0.03 0.01 -0.02 -0.02 0.01 -0.00 -0.03 0.01 -0.00 -0.07 0.02 -0.01 -0.04 0.04 -0.02 -0.04 0.02 -0.00 0.41 0.09 -0.05 0.41 0.09 -0.30 -0.17 0.12 -0.05 -0.03 0.08 -0.07 -0.03 0.01 0.02 0.11 0.06 0.02 -0.09 0.07 0.14 0.20 0.04 -0.07 0.17 0.05 -0.10 0.20 0.05 -0.07 -0.01 0.05 0.02 -0.01 0.01 0.01 -0.02 0.06 0.01 -0.07 0.01 -0.00 -0.22 -0.13 -0.00 0.04 -0.01 0.01 -0.18 0.18 -0.03 -0.01 0.02 0.00 0.01 0.01 -0.00 0.02 0.01 0.05 0.09 0.02 -0.04 0.30 -0.15 0.16 -0.05 0.10 0.08 -0.05 0.09 0.07 -0.07 0.00 -0.03 -0.09 0.00 -0.03 0.01 0.03 0.07 -0.05 -0.00 -0.03 -0.02 -0.01 0.01 0.00 -0.08 0.10 0.22 -0.23 0.04 0.27 -0.31 0.02 0.01 -0.02 0.01 0.00 -0.02 0.01 0.05 -0.06 0.06 0.31 0.06 -0.07 0.31 0.08 -0.09 0.35 -0.01 0.01 0.02 0.05 -0.04 0.01 0.04 -0.03 0.00 -0.04 0.01 0.06 -0.04 -0.01 0.06 -0.04 -0.05 0.04 -0.00 0.02 0.06 -0.02 0.03 0.11 -0.05 0.03 0.14 0.02 0.02 0.13 -0.17 0.13 -0.05 -0.02 -0.03 -0.06 0.02 -0.02 -0.15 0.12 0.24 -0.22 0.11 0.21 -0.07 -0.01 -0.05 -0.10 0.00 -0.06 -0.13 0.11 0.25 -0.02 -0.02 -0.07 -0.04 -0.01 -0.03 -0.05 0.03 0.01 -0.18 -0.08 -0.11 0.05 0.00 -0.11 0.14 -0.04 0.09 0.06 -0.02 0.05 0.33 -0.25 0.28 -0.05 -0.03 0.02 0.01 -0.04 0.07 -0.06 -0.05 -0.02 -0.01 0.21 -0.23 -0.06 0.20 -0.15 -0.03 -0.09 -0.06 0.03 0.01 0.01 0.03 -0.01 -0.02 0.03 0.01 0.01 0.03 0.03 0.03 0.06 -0.00 0.01 0.09 0.06 -0.02 0.07 -0.04 0.03 0.01 -0.10 0.30 -0.01 0.01 0.05 0.03 0.09 0.03 0.08 0.04 0.01 -0.08 0.06 -0.17 -0.05 0.08 -0.18 0.03 0.12 0.03 -0.12 0.05 -0.22 0.05 -0.06 0.29 0.06 -0.10 0.11 -0.07 -0.05 -0.04 -0.00 -0.10 -0.06 -0.17 -0.21 -0.07 -0.08 -0.27 -0.03 -0.20 -0.18 -0.03 -0.11 0.19 -0.13 -0.00 0.31 -0.22 -0.04 -0.01 -0.09 0.15 -0.04 0.07 0.16 -0.17 0.03 0.08 0.06 0.02 -0.03 -0.01 -0.01 -0.02 0.01 0.03 -0.02 -0.00 -0.01 -0.02 -0.03 -0.05 -0.06 0.00 -0.01 -0.09 -0.05 0.01 -0.08 0.03 -0.02 0.03 -0.19 0.22 0.02 -0.00 -0.11 -0.08 -0.11 -0.01 -0.14 -0.05 0.01 0.10 -0.05 0.16 0.05 0.02 0.12 -0.06 -0.14 -0.02 0.16 -0.09 0.14 0.09 -0.15 0.19 0.08 -0.11 0.10 0.07 0.05 0.04 -0.05 0.14 0.08 0.21 0.01 -0.08 0.10 -0.14 0.00 0.29 -0.08 -0.24 -0.08 0.20 -0.15 0.06 0.27 -0.16 0.01 -0.01 -0.07 -0.16 0.09 -0.10 -0.15 0.07 -0.17 -0.24 0.07 -0.10 -0.03 -0.03 -0.03 -0.02 0.00 0.03 -0.02 -0.01 -0.00 -0.00 -0.06 -0.08 -0.05 -0.03 0.00 -0.07 -0.11 0.04 0.02 0.02 0.03 -0.00 -0.02 0.02 -0.04 -0.04 0.10 0.08 0.17 0.12 0.11 0.12 0.08 0.10 -0.05 0.19 0.07 -0.07 0.19 0.04 0.23 0.15 0.09 -0.04 0.23 0.01 -0.03 -0.00 0.01 -0.03 -0.02 -0.13 -0.13 -0.10 0.10 -0.18 -0.13 -0.05 0.14 -0.13 -0.05 0.06 -0.05 -0.25 0.36 -0.49 -0.01 0.02 -0.02 -0.01 0.03 -0.04 0.01 -0.00 0.01 0.10 -0.01 0.02 0.13 -0.02 -0.02 0.04 -0.04 0.04 0.00 0.02 0.00 0.00 0.02 0.01 0.02 0.00 -0.01 -0.00 0.02 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.06 -0.04 0.00 -0.02 -0.00 -0.13 -0.04 0.52 0.14 0.02 -0.03 0.12 0.00 -0.09 -0.05 -0.02 -0.02 -0.06 -0.01 -0.03 0.05 0.07 0.05 -0.02 -0.03 -0.03 0.00 -0.01 0.01 -0.00 0.00 0.04 -0.08 -0.03 -0.02 0.71 -0.09 -0.10 0.07 -0.01 0.02 0.05 -0.00 0.01 0.16 -0.10 0.12 -0.00 0.01 -0.01 0.01 -0.00 0.02 -0.00 0.01 -0.00 -0.13 -0.04 0.03 -0.11 0.01 -0.02 -0.12 0.09 -0.04 0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 0.01 0.02 0.01 0.00 0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.10 -0.09 0.01 0.01 -0.00 -0.01 0.02 -0.02 0.00 0.01 -0.01 -0.02 -0.02 -0.01 0.00 -0.07 0.02 -0.00 0.02 -0.02 -0.02 0.01 0.03 0.01 -0.05 -0.01 -0.00 -0.01 0.03 0.01 0.01 0.00 -0.04 -0.02 0.00 -0.02 0.05 0.02 0.01 0.04 0.05 -0.04 0.08 0.01 -0.04 0.02 -0.05 0.64 -0.17 0.59 -0.00 -0.29 -0.26 -0.00 -0.01 0.01 -0.00 0.01 0.02 0.02 -0.02 0.02 0.01 -0.01 -0.01 -0.00 -0.02 -0.02 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.02 0.01 -0.00 -0.04 -0.04 0.00 -0.00 0.01 -0.00 -0.14 -0.05 0.49 -0.14 -0.06 -0.02 -0.14 -0.06 -0.01 0.03 0.01 0.02 0.05 -0.01 0.03 -0.12 -0.10 -0.02 0.02 0.01 0.03 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.05 0.05 0.74 0.06 -0.01 -0.04 0.00 -0.03 -0.03 -0.01 -0.02 -0.13 0.10 -0.14 -0.00 -0.01 0.01 0.03 -0.01 0.02 -0.00 -0.02 -0.02 0.10 0.03 -0.03 0.08 -0.03 0.02 0.12 0.06 -0.04 -0.06 -0.02 -0.02 -0.05 0.03 0.07 -0.06 -0.00 -0.01 -0.02 -0.08 -0.11 -0.07 -0.00 -0.00 -0.09 -0.03 -0.05 -0.06 0.05 0.00 0.00 0.08 -0.08 -0.03 -0.04 -0.01 0.04 -0.01 0.05 0.01 -0.00 0.03 0.20 0.16 -0.01 0.16 0.32 -0.09 0.01 0.00 0.07 0.10 0.08 -0.16 -0.01 0.15 0.06 -0.01 0.12 -0.03 -0.02 -0.03 -0.02 0.08 0.05 -0.01 0.01 -0.16 0.02 0.01 -0.13 -0.02 0.10 -0.27 0.19 0.02 -0.04 0.00 0.39 -0.22 0.45 0.02 -0.16 -0.11 -0.01 0.02 -0.03 -0.01 -0.04 -0.05 -0.05 0.06 -0.05 0.03 -0.00 0.01 0.02 -0.03 -0.06 0.03 0.00 0.02 0.01 0.02 0.07 0.03 -0.00 0.01 0.03 -0.00 0.05 0.04 -0.03 0.00 -0.02 0.20 -0.00 0.04 0.03 -0.04 -0.04 0.07 -0.03 -0.01 0.01 -0.07 -0.09 -0.12 0.07 -0.16 -0.01 0.01 -0.03 0.04 -0.03 0.05 -0.20 0.02 -0.04 0.25 0.10 -0.03 0.20 0.01 0.02 0.02 0.01 -0.13 -0.04 0.01 0.09 -0.09 -0.20 0.05 -0.14 -0.20 -0.05 0.06 -0.44 0.01 -0.07 0.05 0.22 -0.06 0.16 -0.01 -0.15 -0.13 -0.06 -0.03 0.02 -0.01 -0.18 -0.16 -0.21 0.33 -0.19 0.03 -0.10 -0.02 -0.03 -0.17 -0.13 0.04 0.07 0.11 0.06 -0.12 -0.02 0.02 -0.02 0.02 0.01 0.02 -0.00 0.08 -0.08 -0.03 -0.05 -0.03 0.06 -0.03 0.02 0.23 -0.16 0.32 -0.17 -0.04 0.21 -0.18 0.15 0.10 0.02 0.16 0.12 0.01 -0.07 0.25 -0.22 0.10 0.10 -0.01 -0.01 -0.06 -0.03 -0.02 -0.01 -0.00 0.04 0.07 0.03 -0.10 -0.34 -0.06 0.03 -0.02 0.09 0.01 0.02 0.05 0.05 -0.04 0.13 -0.00 0.01 0.01 -0.11 0.19 -0.28 0.01 -0.04 0.02 -0.14 -0.09 0.09 -0.14 -0.05 0.10 -0.09 -0.01 0.05 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.02 0.02 -0.02 0.01 -0.01 0.02 0.02 -0.05 -0.06 0.07 0.03 -0.18 -0.01 0.02 0.02 -0.03 -0.09 -0.11 -0.00 0.02 -0.03 0.03 -0.07 0.02 -0.05 -0.03 0.12 0.02 0.07 0.04 0.00 -0.03 -0.01 -0.01 0.02 0.08 -0.00 -0.02 0.00 0.08 0.30 0.07 0.02 -0.01 0.06 0.08 0.02 0.05 -0.20 0.23 -0.14 0.00 0.01 -0.02 -0.12 -0.13 0.10 -0.00 0.14 0.11 -0.01 -0.04 -0.00 0.01 -0.17 -0.09 0.04 0.64 -0.38 -0.00 0.01 0.00 0.00 0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.13 0.02 0.15 0.03 0.02 -0.09 0.01 -0.00 0.01 -0.01 -0.04 -0.04 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.02 0.05 -0.00 -0.01 -0.01 0.00 -0.01 -0.03 -0.02 0.07 -0.12 -0.00 -0.01 0.00 0.06 0.16 0.04 -0.00 0.01 0.01 -0.00 0.04 -0.01 0.00 -0.00 0.05 -0.01 -0.02 0.05 0.31 0.51 -0.43 0.03 -0.46 -0.29 0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.06 0.18 -0.11 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.04 0.05 0.02 -0.01 0.02 0.02 -0.00 -0.01 0.06 0.03 -0.13 -0.03 0.03 -0.01 -0.02 -0.05 -0.08 0.02 -0.03 0.05 -0.07 0.14 -0.05 -0.04 -0.02 0.05 -0.08 -0.12 -0.10 0.00 -0.00 0.01 0.00 -0.01 0.04 -0.00 -0.02 0.01 0.10 0.26 0.06 -0.06 0.07 -0.08 -0.00 0.04 -0.04 0.39 -0.43 0.55 -0.00 0.00 -0.01 -0.05 -0.09 0.08 -0.01 0.08 0.05 0.02 -0.04 0.02 0.05 0.12 -0.01 0.16 0.24 -0.14 0.00 -0.00 0.01 -0.02 -0.03 0.00 -0.01 0.02 0.02 0.02 -0.02 0.00 0.02 0.02 -0.02 0.03 0.02 -0.02 0.04 0.04 -0.04 0.02 0.02 -0.00 0.10 0.04 -0.32 0.01 0.03 -0.05 -0.04 0.05 -0.07 -0.02 -0.00 -0.01 -0.03 -0.03 0.00 -0.00 -0.04 0.03 0.02 0.01 0.02 0.00 0.01 0.01 0.02 -0.04 -0.05 -0.02 -0.05 0.02 0.29 0.68 0.16 0.01 -0.01 -0.00 -0.07 -0.04 -0.01 -0.03 0.03 -0.17 0.00 -0.00 -0.00 -0.01 -0.03 0.03 0.00 0.02 0.02 -0.01 0.02 0.01 -0.05 0.06 0.14 0.02 -0.39 0.25 0.01 0.01 0.00 -0.09 -0.08 0.14 -0.11 0.14 0.04 0.07 -0.09 -0.07 0.18 0.10 -0.10 0.26 0.05 -0.13 0.17 0.06 -0.04 -0.06 -0.04 0.01 -0.12 -0.06 0.11 -0.00 -0.05 0.02 -0.04 0.01 0.03 -0.03 -0.07 -0.00 -0.65 0.15 -0.20 0.04 -0.08 -0.02 0.05 -0.15 -0.09 0.01 -0.00 -0.00 -0.02 0.10 0.03 -0.00 0.04 -0.01 -0.10 -0.22 -0.06 -0.01 0.03 -0.02 0.09 0.09 -0.04 -0.05 0.06 0.13 0.02 0.00 -0.01 0.01 -0.02 0.02 0.07 -0.06 0.12 0.01 -0.01 0.00 0.03 -0.05 -0.04 -0.03 0.09 -0.06 -0.02 0.03 0.03 -0.10 -0.09 -0.13 0.16 0.11 0.08 0.05 -0.14 0.16 -0.18 0.20 -0.17 -0.25 0.14 -0.08 -0.27 0.29 -0.25 0.15 0.07 -0.05 -0.04 -0.03 -0.09 0.08 -0.10 0.10 -0.01 0.01 0.11 -0.01 0.01 0.00 0.30 -0.09 0.10 -0.03 0.02 0.13 -0.02 0.04 0.04 -0.01 -0.01 -0.01 0.00 -0.04 0.32 -0.02 -0.01 -0.03 -0.12 -0.01 -0.02 -0.02 -0.01 -0.02 0.09 0.03 -0.01 0.04 -0.07 0.21 0.01 0.00 0.01 0.01 0.06 -0.06 -0.05 0.05 -0.15 0.04 0.01 -0.03 0.06 -0.04 -0.10 -0.04 0.13 -0.09 0.02 0.01 -0.00 -0.02 -0.03 0.03 -0.03 0.02 -0.00 0.02 -0.01 -0.02 0.04 0.02 -0.01 0.02 0.04 0.03 0.02 -0.01 0.00 -0.07 -0.02 0.01 -0.00 0.01 0.04 0.00 -0.01 0.01 0.01 -0.03 -0.01 -0.05 0.02 -0.00 0.45 -0.37 0.26 -0.01 -0.01 0.02 -0.10 0.21 0.21 0.01 0.02 0.01 0.03 -0.06 -0.33 0.00 0.01 -0.00 -0.03 -0.07 -0.02 -0.01 0.01 -0.01 -0.24 -0.21 0.09 0.27 -0.28 -0.18 0.01 -0.00 -0.00 0.00 -0.03 0.03 0.04 -0.03 0.08 -0.00 -0.02 0.00 0.00 0.11 0.02 0.13 0.11 -0.07 0.01 -0.00 0.00 -0.00 -0.02 0.02 -0.04 -0.00 -0.02 0.01 0.01 -0.02 0.03 0.00 0.01 0.01 -0.00 0.09 0.03 -0.01 0.01 -0.02 -0.03 -0.04 0.01 0.00 -0.02 -0.01 0.00 -0.02 0.01 0.05 0.05 -0.04 0.01 0.02 0.47 -0.15 0.17 0.03 -0.00 -0.07 -0.11 0.06 0.05 -0.00 -0.00 -0.01 -0.06 0.20 0.31 -0.00 -0.00 0.01 0.05 0.07 0.02 0.00 -0.02 -0.04 0.34 0.13 -0.04 -0.12 0.10 0.38 -0.00 0.00 0.00 0.00 0.03 -0.03 0.01 -0.03 0.01 0.02 0.01 0.01 0.08 -0.17 -0.21 -0.36 -0.11 0.08 -0.02 -0.00 0.01 -0.01 0.01 0.02 -0.02 -0.01 0.00 -0.00 -0.01 -0.03 0.04 0.00 0.01 0.05 -0.00 0.01 0.04 -0.01 0.03 0.47 0.25 -0.11 -0.04 -0.03 0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.03 -0.01 0.00 0.00 0.06 -0.06 0.04 0.01 -0.02 0.01 -0.01 0.03 0.04 -0.00 0.01 -0.02 0.11 -0.38 0.43 0.00 0.01 -0.00 -0.01 -0.03 -0.01 0.00 -0.01 -0.00 -0.07 -0.00 -0.03 0.03 -0.04 -0.05 -0.01 -0.00 0.02 0.02 0.08 -0.06 -0.20 0.19 -0.45 -0.01 -0.00 -0.00 -0.03 0.06 0.09 0.14 0.03 -0.02 0.03 0.01 0.01 -0.00 -0.03 0.00 -0.03 -0.00 -0.02 0.03 0.02 -0.01 -0.01 0.01 0.00 -0.05 0.01 0.09 -0.02 0.01 -0.02 -0.06 -0.01 0.05 0.10 0.09 0.05 0.01 -0.01 0.01 -0.06 -0.05 -0.09 -0.03 -0.01 0.01 0.32 0.17 -0.01 -0.08 0.02 0.12 0.04 -0.15 -0.14 0.01 -0.00 0.01 -0.03 0.12 0.10 -0.00 0.01 -0.01 -0.04 -0.09 -0.03 0.01 -0.03 -0.02 0.11 0.15 -0.15 -0.18 0.17 0.07 -0.00 0.00 -0.01 -0.00 -0.02 0.03 0.05 -0.05 0.11 -0.03 0.01 -0.02 -0.18 0.17 0.43 0.57 -0.02 -0.01 0.08 -0.01 0.03 0.05 -0.10 0.01 -0.10 -0.00 0.01 0.06 0.08 -0.01 -0.08 0.02 -0.02 -0.13 0.06 0.02 -0.14 0.01 -0.11 0.13 0.08 -0.01 0.53 0.46 0.12 0.00 -0.03 -0.00 0.02 0.02 0.04 0.01 -0.01 -0.00 -0.02 0.17 -0.09 -0.16 0.20 0.02 0.07 -0.10 -0.09 -0.00 0.00 -0.00 0.06 -0.22 -0.08 -0.02 -0.01 -0.00 0.03 -0.05 -0.02 -0.01 0.02 0.03 -0.11 -0.03 0.03 0.06 -0.04 -0.08 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.05 0.06 -0.09 0.02 -0.00 0.00 0.09 -0.08 -0.21 -0.27 0.02 -0.01 -0.02 -0.11 0.03 0.14 0.03 -0.01 -0.01 -0.01 0.15 -0.14 0.03 -0.04 0.02 0.02 -0.13 0.04 0.01 -0.20 -0.00 0.02 -0.16 -0.07 -0.07 -0.05 0.29 0.24 0.08 0.00 -0.01 0.00 -0.08 0.02 -0.04 0.03 0.02 -0.01 -0.27 -0.38 0.13 -0.14 0.09 0.10 -0.10 0.27 0.26 0.01 0.01 -0.01 -0.06 0.24 0.23 -0.00 -0.01 -0.00 -0.01 -0.07 -0.02 -0.00 -0.03 -0.04 0.14 -0.04 0.02 -0.00 -0.03 0.12 -0.01 -0.00 0.01 -0.01 0.02 -0.02 0.02 -0.04 0.05 -0.01 0.00 -0.00 -0.07 0.05 0.16 0.21 -0.03 0.01 -0.04 0.03 0.21 0.04 0.01 -0.16 -0.04 -0.20 0.15 -0.01 -0.01 -0.19 0.06 0.24 0.09 0.10 0.20 0.14 0.02 0.27 0.02 -0.09 -0.02 0.08 -0.28 -0.24 -0.04 0.01 -0.02 0.02 -0.04 0.06 0.05 -0.06 -0.03 0.00 0.22 0.29 -0.10 0.11 -0.13 -0.03 0.15 -0.25 -0.20 0.00 -0.00 0.01 0.02 -0.06 -0.33 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.07 0.05 -0.03 -0.00 0.03 -0.03 0.01 -0.00 -0.00 -0.01 -0.04 0.03 -0.03 0.06 -0.04 0.01 -0.00 -0.00 0.04 -0.06 -0.09 -0.11 0.05 -0.03 -0.01 0.08 0.05 -0.09 0.02 -0.05 0.01 -0.06 -0.04 0.08 -0.04 -0.02 -0.00 0.04 0.12 0.06 0.07 -0.03 -0.02 0.03 0.10 -0.04 -0.07 -0.07 0.40 0.36 0.10 0.00 -0.02 -0.01 -0.00 -0.05 -0.04 0.03 0.00 -0.02 -0.45 -0.35 0.07 -0.11 0.08 0.06 -0.11 0.25 0.24 0.01 0.00 -0.01 -0.05 0.20 0.20 -0.02 0.00 -0.00 -0.00 -0.07 -0.02 -0.00 -0.02 -0.03 0.10 -0.07 0.05 0.01 -0.03 0.04 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 -0.03 0.03 -0.01 0.01 -0.00 -0.03 0.05 0.07 0.09 -0.04 0.03 -0.06 -0.00 -0.02 -0.05 0.09 0.00 0.07 0.01 0.02 -0.07 -0.09 0.01 0.10 -0.02 -0.02 0.10 -0.04 0.04 0.09 -0.06 0.04 -0.03 0.02 0.07 0.54 0.48 0.12 -0.00 -0.02 -0.02 -0.01 -0.03 -0.03 -0.04 -0.01 0.02 0.35 0.23 -0.03 -0.12 0.11 0.04 0.09 -0.18 -0.16 -0.01 -0.01 0.01 0.02 -0.11 -0.21 -0.02 -0.00 0.00 0.01 -0.06 -0.02 0.00 0.01 0.02 -0.04 0.06 -0.05 -0.02 0.04 0.00 0.01 -0.00 -0.00 0.00 -0.02 0.02 -0.03 0.05 -0.06 0.01 0.00 0.00 0.02 -0.05 -0.06 -0.11 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 0.01 0.18 0.10 -0.05 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.03 -0.01 -0.00 -0.00 0.09 0.12 -0.04 0.02 0.01 -0.04 0.09 -0.08 -0.06 0.02 0.02 -0.04 0.02 0.02 0.50 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.02 0.01 0.02 -0.18 -0.10 0.06 0.12 -0.12 -0.23 -0.03 0.00 -0.01 0.04 0.05 -0.03 0.25 -0.39 0.53 0.00 -0.01 0.00 0.04 0.07 -0.07 -0.04 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.02 -0.00 -0.01 0.00 -0.20 -0.29 -0.21 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.03 -0.01 0.02 -0.01 -0.01 -0.00 0.10 0.17 -0.06 0.01 0.01 -0.03 0.10 -0.11 -0.08 0.03 -0.01 -0.00 -0.13 0.53 0.27 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.02 0.01 0.02 -0.10 -0.21 0.19 0.12 -0.12 -0.27 0.02 -0.00 0.02 -0.04 0.01 -0.03 -0.15 0.23 -0.33 -0.00 -0.01 0.00 0.03 0.11 -0.03 0.02 -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 -0.01 0.01 0.01 -0.06 0.04 0.07 0.05 -0.06 0.03 -0.05 -0.11 -0.09 -0.08 0.01 0.03 0.01 -0.01 -0.33 -0.09 -0.40 -0.00 -0.00 -0.00 0.02 0.04 -0.02 -0.31 -0.09 0.49 -0.05 -0.02 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.02 0.02 0.01 -0.01 -0.06 -0.09 -0.03 -0.00 0.03 -0.00 -0.02 -0.09 0.09 0.10 -0.08 -0.03 -0.00 0.00 0.00 -0.00 0.02 -0.02 0.01 -0.03 0.02 0.02 0.02 0.00 -0.10 -0.46 0.15 -0.16 -0.09 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 0.10 -0.07 -0.08 -0.07 0.04 -0.11 0.22 0.45 -0.07 -0.07 -0.01 0.00 0.01 -0.00 0.07 -0.32 -0.27 -0.00 0.00 0.00 -0.01 -0.06 0.03 -0.23 0.02 0.28 0.17 0.01 0.06 0.01 -0.01 -0.02 -0.03 0.12 0.10 0.01 0.00 -0.00 -0.03 -0.03 -0.01 -0.00 -0.02 0.01 -0.10 0.13 -0.16 -0.02 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.08 0.08 -0.03 0.08 -0.06 0.00 -0.00 0.02 0.16 0.37 -0.26 -0.10 -0.07 0.06 -0.00 -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 0.01 -0.06 0.02 0.07 0.05 -0.05 -0.14 0.27 0.57 0.04 0.04 0.00 0.00 -0.01 0.00 -0.12 0.26 0.16 0.00 0.00 -0.00 -0.02 -0.03 0.01 0.12 -0.02 -0.14 -0.04 0.02 0.01 0.01 -0.02 -0.03 -0.04 0.18 0.17 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.00 0.01 0.01 -0.21 0.08 -0.13 0.12 -0.12 -0.08 0.01 -0.00 -0.02 0.00 -0.10 0.10 -0.04 0.10 -0.07 0.01 0.00 -0.01 -0.13 -0.40 0.20 -0.02 0.05 -0.04 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.01 0.29 -0.24 -0.14 -0.13 0.05 0.01 -0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.15 -0.09 0.04 -0.03 0.01 -0.01 0.00 -0.07 0.04 0.00 0.10 -0.07 0.75 -0.05 0.18 -0.00 0.00 0.01 0.00 -0.02 -0.02 0.00 -0.00 0.00 0.01 0.02 0.01 -0.02 0.01 -0.02 0.02 0.02 -0.01 0.05 -0.07 0.14 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.11 -0.28 0.16 0.00 -0.01 0.00 0.00 0.02 -0.00 -0.27 0.23 -0.05 -0.07 -0.20 0.30 0.32 0.17 0.03 0.01 -0.24 -0.30 -0.08 -0.16 -0.28 -0.04 -0.36 -0.16 0.02 -0.01 -0.03 -0.14 -0.12 -0.04 -0.01 0.01 -0.00 0.12 -0.07 0.03 0.00 0.01 0.01 0.11 0.02 0.02 -0.09 0.20 -0.04 0.19 -0.03 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.03 0.03 0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.03 0.03 -0.00 0.01 -0.00 -0.06 -0.14 0.09 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.03 0.03 0.03 -0.03 -0.06 0.18 0.12 -0.22 0.01 -0.03 -0.05 -0.03 -0.03 -0.01 0.02 -0.02 -0.02 -0.52 0.56 0.10 -0.02 0.01 -0.01 -0.00 -0.05 0.02 -0.12 0.04 0.12 0.34 -0.01 0.09 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.04 -0.04 -0.03 0.02 0.05 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.01 0.12 0.30 -0.17 0.02 0.06 -0.03 0.01 0.01 0.04 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 -0.01 -0.01 0.03 -0.00 0.01 -0.01 0.12 0.02 -0.16 -0.16 -0.06 -0.00 0.01 0.01 -0.17 -0.17 -0.07 0.01 -0.03 -0.02 0.09 0.12 0.20 0.01 -0.01 0.01 0.00 0.04 -0.01 -0.46 0.72 -0.00 -0.23 0.01 -0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.01 0.08 0.03 0.00 0.00 0.00 0.00 -0.02 0.02 -0.00 0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.05 0.04 0.03 0.03 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.23 0.33 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.00 -0.01 -0.00 0.03 0.09 -0.04 0.01 -0.01 -0.00 0.07 -0.03 -0.01 -0.01 0.00 -0.03 0.01 -0.08 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 0.47 -0.48 0.59 -0.05 0.05 0.02 0.00 -0.00 -0.01 0.00 -0.03 0.03 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.08 -0.01 0.01 -0.03 0.27 0.70 0.03 -0.04 -0.03 0.02 0.06 -0.16 -0.05 -0.05 -0.03 0.01 -0.22 -0.21 0.07 -0.35 0.08 -0.07 -0.03 -0.15 -0.04 -0.02 0.01 0.02 0.02 0.01 -0.04 0.06 0.00 -0.01 -0.04 -0.09 0.03 0.03 0.00 0.00 -0.03 0.03 0.14 -0.21 -0.03 0.23 0.02 0.05 0.01 0.00 0.00 -0.01 -0.00 -0.06 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 0.01 0.20 0.74 -0.30 0.08 -0.12 0.03 -0.04 -0.13 0.17 -0.14 -0.12 0.00 -0.01 -0.09 -0.05 -0.04 -0.16 0.21 -0.03 -0.01 0.24 0.07 0.05 0.01 -0.02 -0.03 -0.00 0.00 0.00 -0.01 -0.09 0.12 0.03 0.01 0.01 -0.01 -0.05 -0.04 0.00 -0.07 0.06 0.02 0.16 0.01 0.05 -0.01 -0.00 -0.00 0.01 -0.01 0.09 -0.00 0.00 -0.00 -0.03 0.03 0.01 -0.00 -0.00 -0.00 0.02 -0.01 0.02 0.01 -0.01 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 0.01 -0.00 0.00 0.00 -0.00 0.60 -0.12 0.07 -0.15 0.12 -0.02 -0.03 0.01 -0.01 -0.15 -0.07 -0.02 -0.01 -0.00 0.01 -0.24 0.39 0.21 -0.14 -0.17 -0.34 0.00 0.00 0.00 -0.03 -0.03 0.01 0.01 0.02 0.02 -0.06 -0.01 -0.07 0.01 -0.01 -0.01 -0.09 -0.01 -0.02 0.19 -0.27 0.00 -0.04 0.03 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.01 -0.02 0.04 -0.07 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.03 0.03 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.01 -0.03 0.59 -0.49 -0.26 -0.25 0.05 0.00 -0.00 -0.00 0.03 0.03 0.01 0.02 0.01 -0.00 -0.21 0.17 -0.03 0.01 -0.02 0.02 0.09 0.09 -0.01 0.12 -0.22 0.04 -0.32 -0.01 -0.07 0.00 -0.00 -0.00 -0.00 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 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.01 -0.00 0.01 -0.00 -0.01 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.05 -0.18 -0.01 0.49 -0.37 -0.28 0.62 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.03 -0.00 -0.02 -0.20 0.22 0.03 0.01 0.00 -0.01 -0.09 -0.04 -0.01 0.01 -0.08 0.07 0.10 0.02 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 -0.00 -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 0.01 0.02 -0.01 -0.00 0.01 -0.01 0.08 -0.02 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.04 0.02 -0.01 0.28 -0.36 -0.57 0.00 0.20 0.61 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.07 0.05 -0.01 0.00 0.01 0.09 0.02 0.01 -0.08 0.06 0.04 -0.04 -0.03 -0.03 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 -0.00 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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 -0.02 -0.02 -0.01 0.07 0.04 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.02 0.00 -0.03 -0.15 0.07 0.01 -0.00 -0.00 -0.00 -0.13 -0.15 -0.01 -0.01 0.01 -0.01 0.03 -0.07 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.05 -0.01 0.03 0.59 0.38 -0.10 0.25 -0.26 -0.42 -0.01 -0.01 -0.00 0.14 0.08 -0.02 -0.02 0.14 0.09 -0.01 0.01 0.01 0.03 -0.09 -0.13 0.14 -0.04 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 -0.05 -0.02 0.72 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.03 -0.03 -0.05 -0.44 0.50 0.15 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.06 0.03 -0.01 -0.01 0.06 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 0.01 0.01 0.05 0.03 -0.01 0.01 0.00 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.04 -0.02 -0.00 0.00 0.00 0.00 0.04 0.05 -0.00 -0.01 0.00 -0.02 0.06 -0.02 -0.00 0.00 0.01 0.04 -0.05 -0.01 0.01 0.00 -0.01 -0.15 -0.09 0.03 -0.06 0.06 0.10 -0.03 -0.06 -0.02 0.56 0.32 -0.08 -0.09 0.59 0.37 0.00 -0.00 -0.00 -0.01 0.03 0.04 -0.04 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.05 0.03 0.02 0.08 0.08 0.06 0.02 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 0.01 0.03 -0.01 -0.06 -0.02 0.11 0.51 -0.23 -0.02 -0.00 0.02 -0.04 0.46 0.57 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.12 0.13 -0.06 0.06 -0.07 -0.07 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 0.04 -0.10 -0.15 0.15 -0.04 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.01 0.01 0.10 0.06 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.10 -0.04 0.00 0.01 -0.01 -0.01 0.09 0.11 -0.01 -0.01 0.01 -0.02 0.07 -0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.20 0.10 -0.02 0.07 -0.07 -0.12 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.02 -0.01 0.05 -0.03 -0.03 -0.17 0.39 0.58 -0.57 0.14 -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 -0.00 -0.01 -0.00 0.63 0.35 -0.09 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 -0.02 0.01 -0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.03 -0.05 0.02 -0.16 0.55 -0.30 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.09 -0.06 0.02 -0.03 0.04 0.06 -0.00 0.01 0.00 -0.06 -0.03 0.01 0.02 -0.09 -0.02 -0.01 0.00 0.00 0.02 -0.05 -0.07 0.07 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.04 0.08 0.02 0.07 0.06 -0.02 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.01 -0.06 0.46 0.17 0.53 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.21 -0.37 0.52 -0.00 -0.03 -0.04 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.03 -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 -0.02 -0.01 0.03 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 -0.03 -0.26 0.51 0.11 0.53 0.42 0.38 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.02 -0.06 -0.05 0.01 0.00 0.00 -0.04 -0.08 0.03 -0.03 0.14 -0.07 -0.02 -0.06 -0.08 -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 -0.01 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 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.07 -0.05 0.02 -0.21 -0.03 -0.02 -0.63 0.74 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 0.03 -0.05 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.03 -0.02 -0.04 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.02 0.86 0.32 0.32 -0.16 0.17 -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 0.01 0.01 0.02 0.02 -0.01 -0.00 -0.01 0.01 0.06 -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 -0.01 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 0.03 0.01 0.01 -0.00 0.00 -0.00 -0.07 0.10 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.03 0.03 0.00 0.02 -0.01 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.06 -0.22 0.19 0.00 -0.01 0.01 0.05 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 -0.04 -0.23 0.60 0.67 -0.05 -0.06 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.10 0.01 -0.04 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 0.02 0.01 0.01 0.04 -0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.03 0.04 0.48 0.57 -0.56 0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.05 -0.04 -0.02 -0.05 -0.19 0.16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.22 -0.03 0.09 -0.00 -0.02 -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 -0.06 -0.03 -0.02 0.01 -0.01 0.00 -0.03 0.05 -0.03 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.15 0.17 -0.17 -0.01 -0.04 0.03 -0.01 0.01 0.07 -0.03 -0.02 -0.01 0.19 0.67 -0.57 0.00 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.07 0.18 0.20 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.13 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.04 -0.01 -0.01 0.01 -0.01 -0.04 0.04 -0.00 -0.05 -0.03 -0.03 0.01 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.71 0.43 0.54 0.01 0.02 -0.02 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 0.01 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 0.08 -0.01 0.03 -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 0.00 -0.00 -0.46 0.66 -0.44 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.05 0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.02 -0.02 0.01 0.03 -0.03 0.02 -0.04 0.03 0.07 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.06 -0.07 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.02 0.06 0.02 -0.01 -0.02 0.00 -0.01 0.32 -0.04 0.13 -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 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.17 -0.25 0.16 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.09 -0.11 0.11 -0.00 -0.01 0.01 -0.00 0.00 0.02 -0.05 -0.03 -0.04 0.03 0.12 -0.10 -0.01 0.02 -0.01 -0.02 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.05 0.13 0.14 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 -0.05 0.01 -0.02 0.80 -0.10 0.33 -0.02 -0.03 -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 -0.00 0.00 -0.00 0.03 -0.05 0.03 0.07 -0.09 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.02 -0.00 -0.00 0.00 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 -0.05 -0.03 0.01 -0.12 0.19 0.17 0.87 0.25 -0.26 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.60 0.72 -0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.03 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.00 0.04 -0.04 -0.01 0.05 -0.09 0.29 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 0.02 0.02 0.10 0.03 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 0.04 -0.02 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.01 -0.00 0.96 0.26 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.03 -0.03 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.08 0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 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 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.06 -0.15 0.40 0.90 0.00 -0.00 -0.00 -0.01 -0.06 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 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 -0.01 -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 -0.00 -0.01 0.01 0.01 0.09 0.08 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.05 0.07 -0.02 0.01 0.03 0.48 0.86 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 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 0.06 -0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.04 -0.01 -0.03 0.02 0.04 0.70 0.69 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 -0.00 -0.06 -0.10 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.19 -0.22 -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 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.06 0.09 -0.22 0.91 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.06 -0.11 -0.09 0.04 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 0.00 -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 0.03 -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 0.01 -0.04 0.15 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.04 -0.04 -0.34 0.69 0.55 -0.25 -0.09 0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 298.150 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 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 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 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 212.08903 2823.44041 3811.41316 5055.49451 0.99973 -0.02267 0.00503 0.02264 0.99973 0.006 -0.00517 -0.00589 0.99997 asymmetric 1 0.03068 0.02272 0.01713 0.63920 0.47351 0.35699 548738.0 43.76 56.99 61.33 72.84 87.33 92.00 106.33 115.57 139.71 145.16 171.76 188.22 218.88 255.26 275.28 290.39 303.11 333.84 344.03 346.41 364.54 372.39 385.02 421.59 431.96 451.00 474.70 510.20 525.23 535.27 574.70 601.52 650.61 686.55 707.57 721.79 742.38 763.38 822.43 853.31 927.68 990.23 1004.20 1043.72 1068.40 1131.86 1203.21 1276.25 1363.88 1423.98 1442.27 1534.97 1762.63 1921.56 2300.90 2305.31 2306.56 2343.03 2360.67 2386.82 2388.05 2495.98 3141.70 3794.33 4693.15 4798.67 4836.50 4944.74 4988.12 5001.54 5325.87 5338.40 5379.49 5489.38 5496.61 5508.74 5515.59 5516.74 0.209003 0.233084 0.234028 0.155587 -936.346572 -936.322492 -936.321548 -936.399988 146.262 81.402 165.092 0.000 0.000 0.000 0.889 2.981 41.959 0.889 2.981 32.364 144.485 75.440 90.769 1 0.594 1.984 5.802 2 0.594 1.981 5.278 3 0.595 1.980 5.133 4 0.595 1.977 4.793 5 0.597 1.973 4.434 6 0.597 1.972 4.332 7 0.599 1.966 4.047 8 0.600 1.963 3.883 9 0.603 1.951 3.512 10 0.604 1.948 3.437 11 0.609 1.933 3.110 12 0.612 1.923 2.934 13 0.619 1.900 2.645 14 0.628 1.870 2.355 15 0.634 1.852 2.215 16 0.639 1.837 2.116 17 0.643 1.825 2.038 18 0.653 1.792 1.863 19 0.657 1.781 1.809 20 0.658 1.778 1.797 21 0.665 1.757 1.707 22 0.668 1.748 1.670 23 0.673 1.733 1.612 24 0.688 1.687 1.456 25 0.693 1.673 1.416 26 0.701 1.648 1.344 27 0.713 1.616 1.260 28 0.730 1.566 1.146 29 0.738 1.544 1.100 30 0.744 1.530 1.071 31 0.765 1.471 0.965 32 0.781 1.431 0.899 33 0.811 1.356 0.789 34 0.834 1.301 0.718 35 0.848 1.268 0.679 36 0.857 1.246 0.654 37 0.871 1.215 0.619 38 0.886 1.182 0.586 39 0.928 1.093 0.501 40 0.951 1.047 0.462 0.272173e-71 -71.565154 -164.784857 0.371187e+25 24.569593 56.573578 0.849092e-86 -86.071045 -198.185905 1 0.680662e+01 0.832932 1.917896 2 0.522329e+01 0.717944 1.653127 3 0.485318e+01 0.686026 1.579633 4 0.408321e+01 0.611002 1.406884 5 0.340185e+01 0.531715 1.224320 6 0.322776e+01 0.508902 1.171790 7 0.278919e+01 0.445479 1.025753 8 0.256366e+01 0.408860 0.941434 9 0.211460e+01 0.325228 0.748865 10 0.203381e+01 0.308310 0.709911 11 0.171209e+01 0.233527 0.537716 12 0.155807e+01 0.192586 0.443445 13 0.133205e+01 0.124521 0.286720 14 0.113311e+01 0.054273 0.124968 15 0.104553e+01 0.019337 0.044525 16 0.987235e+00 -0.005580 -0.012848 17 0.942519e+00 -0.025710 -0.059199 18 0.848090e+00 -0.071558 -0.164768 19 0.820373e+00 -0.085989 -0.197996 20 0.814123e+00 -0.089310 -0.205644 21 0.769077e+00 -0.114030 -0.262564 22 0.750873e+00 -0.124433 -0.286518 23 0.723069e+00 -0.140820 -0.324251 24 0.651545e+00 -0.186056 -0.428409 25 0.633366e+00 -0.198345 -0.456707 26 0.602026e+00 -0.220385 -0.507455 27 0.566342e+00 -0.246921 -0.568557 28 0.518730e+00 -0.285058 -0.656371 29 0.500391e+00 -0.300691 -0.692366 30 0.488684e+00 -0.310972 -0.716040 31 0.446407e+00 -0.350269 -0.806524 32 0.420608e+00 -0.376123 -0.866055 33 0.378555e+00 -0.421871 -0.971395 34 0.351339e+00 -0.454274 -1.046003 35 0.336625e+00 -0.472853 -1.088785 36 0.327128e+00 -0.485282 -1.117404 37 0.313982e+00 -0.503095 -1.158419 38 0.301265e+00 -0.521051 -1.199765 39 0.268812e+00 -0.570551 -1.313741 40 0.253557e+00 -0.595924 -1.372165 0.115798e+11 10.063702 23.172529 1 0.732496e+01 0.864806 1.991288 2 0.574717e+01 0.759454 1.748707 3 0.537887e+01 0.730691 1.682477 4 0.461371e+01 0.664050 1.529033 5 0.393840e+01 0.595320 1.370775 6 0.376626e+01 0.575911 1.326083 7 0.333366e+01 0.522921 1.204070 8 0.311196e+01 0.493034 1.135252 9 0.267291e+01 0.426984 0.983167 10 0.259437e+01 0.414032 0.953344 11 0.228361e+01 0.358622 0.825757 12 0.213633e+01 0.329668 0.759089 13 0.192280e+01 0.283934 0.653782 14 0.173852e+01 0.240181 0.553037 15 0.165894e+01 0.219830 0.506177 16 0.160663e+01 0.205916 0.474139 17 0.156693e+01 0.195050 0.449119 18 0.148451e+01 0.171583 0.395084 19 0.146074e+01 0.164572 0.378940 20 0.145540e+01 0.162983 0.375283 21 0.141732e+01 0.151469 0.348769 22 0.140211e+01 0.146784 0.337982 23 0.137911e+01 0.139598 0.321436 24 0.132129e+01 0.120997 0.278605 25 0.130694e+01 0.116256 0.267688 26 0.128258e+01 0.108085 0.248875 27 0.125548e+01 0.098808 0.227515 28 0.122047e+01 0.086528 0.199238 29 0.120738e+01 0.081845 0.188455 30 0.119915e+01 0.078874 0.181614 31 0.117028e+01 0.068291 0.157246 32 0.115338e+01 0.061974 0.142700 33 0.112714e+01 0.051978 0.119683 34 0.111110e+01 0.045752 0.105348 35 0.110276e+01 0.042480 0.097814 36 0.109751e+01 0.040407 0.093040 37 0.109041e+01 0.037590 0.086554 38 0.108375e+01 0.034928 0.080424 39 0.106768e+01 0.028441 0.065488 40 0.106062e+01 0.025559 0.058851 0.100000e+01 0.000000 0.000000 0.121403e+09 8.084231 18.614630 0.264034e+07 6.421660 14.786418 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7055 3.5687 -1.2464 5.2934 -81.0394 -78.6489 -68.0797 4.5473 11.7610 6.6678 -5.1167 -2.7262 7.8430 4.5473 11.7610 6.6678 43.5486 -14.7974 23.6424 72.3274 7.4104 -45.8648 -13.5226 9.5560 -6.7481 30.8252 -2146.5798 -1335.8131 -459.2896 1.0943 91.9156 71.9795 61.1191 116.0402 36.9877 -408.1990 -392.5713 -283.1912 52.5477 -8.4015 5.6121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5555756 6.375E-9 1.618E-5 0.2090033 0.2330838 -936.3224918 -936.3215476 -936.3999882 -3.9778755,7.1819853,-3.2041098,3.1618889,4.0068017,8.5945829 C01 [X(B1F3H16O8)] -0.29185 1.7411775 -1.1046472 2.2993326 -0.0330161 -0.0269108 -0.0093382 2.3778542 0.0402234 -0.0970993 0.0626243 2.3636183 -1.3314982 -0.0951096 0.2198974 -0.1184957 -0.6635295 0.0705516 0.2368795 0.055933 -0.6757351 -0.7660321 0.0560469 -0.2992218 0.0513129 -0.7011617 0.1607777 -0.2435204 0.1547631 -1.1879627 -0.7494117 -0.1878317 0.0858734 -0.1927635 -1.2514621 0.2192009 0.0847377 0.2060974 -0.6636394 -1.5345145 -0.1237554 0.2321692 -0.0662393 -1.5172054 -0.2691576 0.2647144 -0.2563778 -1.0072635 0.5155392 0.4445603 0.02399 0.4260015 1.5488295 -0.0405209 0.0161896 -0.0676129 0.3839398 1.8415499 -0.0342932 -0.256358 -0.0496882 0.3292039 -0.0178177 -0.2401071 -0.0229095 0.4382513 0.9142507 -0.070469 0.1345247 -0.0251243 0.3786352 0.0090249 0.1197532 0.0065751 0.4380626 0.6228507 0.0842445 -0.0315466 0.0600362 0.4417812 -0.0414729 0.0179484 -0.0481843 0.3404988 -1.4017692 0.0273829 0.0797416 0.0590554 -1.1785385 0.15263 0.0636444 0.1541902 -0.9298374 0.4290699 -0.105496 0.0924873 -0.1237166 0.6400813 -0.352096 0.1031177 -0.335485 0.805004 -0.9173877 -0.1870748 -0.1970058 -0.1695649 -1.1981673 0.1803917 -0.1674126 0.1472822 -0.9156509 0.4027532 0.0604786 0.0374859 0.0393031 0.3523192 -0.0402252 0.0078198 -0.0038823 0.3758417 0.4053953 0.0635685 -0.0239959 0.079419 0.9851924 0.0869327 -0.0336453 0.0723259 0.3788501 0.6408193 -0.1066077 0.3187246 -0.1088966 0.4177011 -0.1877469 0.3211865 -0.2017904 0.79135 -1.110577 0.0699488 0.0694298 0.0802346 -0.9273869 -0.1945763 0.0627033 -0.1742577 -0.9692963 0.391178 0.0705699 -0.0555481 0.0170688 0.482171 -0.0823987 -0.0195432 -0.0546757 0.5003511 -0.8490801 -0.0462136 -0.0251869 -0.0625618 -1.1128818 0.033409 -0.0246408 0.0212612 -0.6173803 0.4005601 0.0173651 0.025464 -0.0008491 0.4268021 -0.0402776 -0.0200083 -0.038697 0.2992515 -1.1530472 0.0648998 -0.053769 0.0403234 -0.9965425 -0.1511674 -0.0246454 -0.2000432 -1.0139515 0.5450474 -0.2078049 -0.181774 -0.2311467 0.7127129 0.3779093 -0.1902967 0.3525583 0.6580829 0.4032131 -0.0220154 0.0244205 0.0016958 0.3627359 0.0146595 0.0144677 0.0758002 0.340109 -1.0791316 -0.0733294 -0.0881849 -0.0687775 -0.6632989 0.0784088 -0.0952338 0.0647114 -0.8506004 0.406996 0.0382304 0.0358685 0.065797 0.3169144 -0.0407081 0.0181924 -0.0030729 0.3946788 0.4910793 0.1204644 -0.0698455 0.1269463 0.4358935 -0.0935544 -0.0738535 -0.1092449 0.5172051 -0.9474469 -0.1036445 -0.1256197 -0.1031165 -1.0172316 0.2129477 -0.1406177 0.2222418 -0.886157 0.741314 0.2660566 -0.0276632 0.2967556 0.6318029 -0.0586784 -0.0091174 -0.0244849 0.3634607 0.3889473 0.0128445 0.0825533 -0.0136709 0.3867756 -0.0266692 0.0483869 -0.0556453 0.3289188 106.6738096|2.2761426|106.2609777|-0.3869271|-1.8045953|99.261291 0.000059713 0.000012133 0.000052198 -0.000041433 -0.000007443 0.000022405 -0.000010379 -0.000000133 -0.000021695 -0.000000784 0.000004532 0.000010716 -0.000004648 0.000002869 -0.000019381 -0.000012567 0.000002073 0.000016597 0.000003462 0.000004856 -0.000000383 0.000008687 -0.000010281 0.000009028 -0.000002937 0.000000297 -0.000004255 -0.000001655 0.000010383 0.000017587 -0.000024441 0.000006899 -0.000040932 -0.000013175 0.000005422 -0.000008171 -0.000018037 0.000003982 -0.000001681 -0.000008930 0.000011373 -0.000021778 -0.000004235 0.000013010 -0.000000009 0.000023592 -0.000025142 -0.000017728 0.000009621 0.000002827 0.000005694 -0.000016378 -0.000005871 0.000014582 0.000009499 0.000001871 -0.000007182 -0.000006425 -0.000003496 -0.000039044 -0.000007214 0.000008246 0.000016507 0.000018692 -0.000009487 -0.000004581 0.000014903 0.000002160 0.000017321 0.000007718 -0.000006263 0.000027140 0.000005639 0.000003647 0.000009272 0.000001216 -0.000007100 0.000000115 -0.000000589 -0.000014382 -0.000017958 0.000011087 -0.000006982 -0.000014385 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7101,-1.2317,.3315;2.0817,-1.1064,.0527;-.0488,-.9709,-.8295;.4168,-2.5312,.7856;.3657,-.2736,1.416;.7382,.6763,1.3109;-.6632,-.205,1.6076;1.5123,1.2164,-2.3162;-1.468,-2.924,1.0602;-2.114,-.1394,1.7952;-2.4164,.3868,1.0159;1.2436,2.1143,1.1752;1.1229,2.5867,2.0092;-2.3803,-1.0687,1.6144;.6274,2.5403,.5322;.558,1.2579,-2.543;.1947,.4684,-2.1122;-2.403,-2.8483,1.3103;-2.8934,-3.0667,.5076;-.5027,2.9568,-.7279;-.101,2.4439,-1.4742;-.5614,3.8735,-1.0251;3.1731,.9294,-1.631;3.727,.4767,-2.2798;2.9066,.235,-1.0068;-2.7586,1.3603,-.405;-2.0057,1.9826,-.5042;-2.6643,.7495,-1.1472; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7101,-1.2317,.3315;2.0817,-1.1064,.0527;-.0488,-.9709,-.8295;.4168,-2.5312,.7856;.3657,-.2736,1.416;.7382,.6763,1.3109;-.6632,-.205,1.6076;1.5123,1.2164,-2.3162;-1.468,-2.924,1.0602;-2.114,-.1394,1.7952;-2.4164,.3868,1.0159;1.2436,2.1143,1.1752;1.1229,2.5867,2.0092;-2.3803,-1.0687,1.6144;.6274,2.5403,.5322;.558,1.2579,-2.543;.1947,.4684,-2.1122;-2.403,-2.8483,1.3103;-2.8934,-3.0667,.5076;-.5027,2.9568,-.7279;-.101,2.4439,-1.4742;-.5614,3.8735,-1.0251;3.1731,.9294,-1.631;3.727,.4768,-2.2798;2.9066,.235,-1.0068;-2.7586,1.3603,-.405;-2.0057,1.9826,-.5042;-2.6643,.7495,-1.1472; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF111 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 942.8333616481 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0293037296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405341 0.000000 1.411391 2.310016 0.000000 1.407486 2.310738 2.293476 0.000000 1.487445 2.344520 2.387573 2.344515 0.000000 2.144839 2.562446 2.813208 3.266117 1.025750 0.000000 2.137310 3.280975 2.627436 2.693150 1.048867 1.681890 0.000000 3.694219 3.366196 3.071101 4.986583 4.179062 3.747957 4.706358 0.000000 2.852815 4.113282 3.065846 1.944683 3.242426 4.229891 2.887868 6.117576 0.000000 3.363094 4.644918 3.441680 3.625541 2.512108 3.005792 1.464308 5.647310 2.951487 0.000000 3.586434 4.836375 3.294563 4.073667 2.887289 3.181531 1.942683 5.217851 3.444265 0.987783 0.000000 3.491710 3.512140 3.899714 4.734610 2.555591 1.530287 3.033573 3.615028 5.722793 4.091131 4.050343 0.000000 4.191063 4.287899 4.699764 5.309341 3.017737 2.070084 3.338476 4.553998 6.162855 4.237321 4.283980 0.966098 0.000000 3.350018 4.727600 3.379038 3.263357 2.865694 3.586387 1.922066 5.985301 2.140474 0.983439 1.574174 4.843289 5.078409 0.000000 3.778174 3.955126 3.826188 5.082181 2.961024 2.023127 3.218526 3.263339 5.875982 4.036207 3.759747 0.987234 1.558600 4.820985 0.000000 3.805787 3.827432 2.876058 5.045474 4.249284 3.901715 4.567163 0.981767 5.880091 5.283177 4.719268 3.876643 4.775709 5.597363 3.332585 0.000000 3.021158 3.275264 1.943184 4.176582 3.609413 3.472173 3.876345 1.528788 4.933189 4.578965 4.075444 3.823062 4.725921 4.783351 3.387099 0.970009 0.000000 3.641810 4.972833 3.694018 2.885653 3.782347 4.721251 3.178388 6.708466 0.970887 2.767089 3.248563 6.159884 6.516139 1.805573 6.231029 6.362132 5.427904 0.000000 4.047664 5.366788 3.777854 3.364728 4.387326 5.276761 3.791158 6.762385 1.535475 3.291561 3.523202 6.663641 7.095548 2.341000 6.620803 6.318316 5.375596 0.965660 0.000000 4.487341 4.878310 3.955094 5.766633 3.973164 3.301070 3.934119 3.100374 6.221897 4.306794 3.647927 2.716818 3.204860 5.021531 1.743096 2.702969 2.931675 6.439292 6.597302 0.000000 4.174745 4.438532 3.475526 5.488783 3.994513 3.403729 4.102469 2.195231 6.091453 4.627553 3.974008 2.989256 3.694862 5.203129 2.136639 1.727297 2.096993 6.407838 6.487857 0.990576 0.000000 5.433231 5.739967 4.875363 6.727259 4.900759 4.167494 4.855517 3.609427 7.167709 5.144718 4.445604 3.345759 3.701291 5.890710 2.369784 3.224708 3.653550 7.350425 7.480267 0.965505 1.567572 0.000000 3.819493 2.858384 3.825514 5.041166 4.314311 3.827274 5.147146 1.819376 6.605346 6.390213 6.208316 3.605802 4.494617 6.735402 3.708822 2.788987 3.052024 7.349551 7.572706 4.293941 3.610920 4.793956 0.000000 4.340435 3.263969 4.296005 5.422342 5.051719 4.676065 5.903393 2.335160 7.050349 7.148534 6.972098 4.559068 5.443196 7.406185 4.666113 3.274404 3.536219 7.843563 8.009716 5.142869 4.378642 5.612706 0.965635 0.000000 2.960943 1.897952 3.196953 4.130865 3.547521 3.204470 4.446618 2.149860 5.778279 5.761754 5.696387 3.325406 4.220011 6.043337 3.588558 2.987034 2.937823 6.562638 6.843659 4.371457 3.760859 5.026593 0.971017 1.533585 0.000000 4.392314 5.451886 3.599660 5.161813 3.968266 3.954695 3.300191 4.681325 4.708232 2.739581 1.755989 4.368438 4.732660 3.181302 3.706136 3.947392 3.525965 4.558632 4.522113 2.782450 3.062708 3.395363 6.072451 6.808705 5.807213 0.000000 4.290136 5.153537 3.557831 5.282656 3.794916 3.539742 3.323807 4.030748 5.177949 3.130817 2.241849 3.659986 4.058297 3.733520 2.884080 3.354765 3.117727 5.175756 5.225690 1.804937 2.186593 2.435697 5.403609 6.187353 5.238086 0.981875 0.000000 4.183016 5.235325 3.146587 4.898089 4.098475 4.198113 3.536086 4.362199 4.449477 3.122554 2.207190 4.746329 5.261216 3.318486 4.106336 3.548244 3.030543 4.364821 4.165846 3.117713 3.090024 3.767815 5.860188 6.496552 5.596387 0.965856 1.538761 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5537,-1.3819,.0545;.4882,-2.3021,.2612;-.3216,-.6396,-1.1232;-1.7858,-2.052,-.0642;-.6262,-.4863,1.2399;.2684,-.1141,1.5768;-1.2936,.3144,1.1237;2.7271,-.2906,-1.2465;-3.3126,-.9368,-.5189;-2.2178,1.4228,.8758;-1.7067,2.0075,.2654;1.5764,.4919,2.09;1.4356,.8955,2.9564;-2.9054,.9888,.3226;1.7696,1.2381,1.473;2.2759,.4398,-1.7227;1.3449,.1676,-1.7122;-3.9448,-.2006,-.5522;-4.0239,.0168,-1.4897;1.9223,2.3593,.1472;2.168,1.7214,-.5697;2.6194,3.0268,.1715;3.241,-1.7096,-.2304;3.5747,-2.419,-.7942;2.3439,-1.9897,.0138;-.6385,2.9296,-.7797;.2708,2.7999,-.4327;-.6456,2.4508,-1.6185; 0.6391993 0.4735097 0.3569861 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555575572211 -936.555575572 1 9.335079713701e+02 -4.105650722619e+03 1.292771474127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT109.800S Fri May 5 10:57:17 2023 -24.65903 -24.65644 -24.65463 -19.16289 -19.13693 -19.13408 -19.13297 -19.13250 -19.12758 -19.12660 -19.12268 -6.87549 -1.21398 -1.17181 -1.16764 -1.06410 -1.03109 -1.02698 -1.02280 -1.01985 -1.01331 -1.00569 -1.00264 -0.59892 -0.58105 -0.55103 -0.54856 -0.54319 -0.54183 -0.53645 -0.53480 -0.52997 -0.52250 -0.51139 -0.50555 -0.44254 -0.43472 -0.43322 -0.43140 -0.41955 -0.41491 -0.40750 -0.40623 -0.40530 -0.39712 -0.39024 -0.38477 -0.38031 -0.37033 -0.33801 -0.33664 -0.33163 -0.32816 -0.32689 -0.32354 -0.32304 -0.00591 0.01611 0.02344 0.03098 0.05923 0.06528 0.07353 0.08412 0.09696 0.10394 0.11476 0.12530 0.13120 0.13388 0.13868 0.14415 0.14808 0.15805 0.16192 0.16817 0.16944 0.17168 0.17895 0.18748 0.19282 0.19727 0.20187 0.20598 0.21173 0.22026 0.22116 0.22824 0.23544 0.24193 0.24940 0.25306 0.25623 0.26118 0.27105 0.27237 0.27893 0.27972 0.28550 0.28636 0.28967 0.29700 0.30235 0.30491 0.31188 0.33094 0.33246 0.33768 0.35696 0.35939 0.36591 0.38306 0.38466 0.40014 0.41156 0.42945 0.44337 0.45357 0.46445 0.46878 0.48528 0.50455 0.51381 0.51774 0.52673 0.53467 0.53711 0.54731 0.55132 0.56888 0.57021 0.57743 0.58923 0.59185 0.60000 0.60998 0.63248 0.65247 0.65663 0.66947 0.67500 0.69021 0.71967 0.76951 0.92773 0.94471 0.94914 0.96221 0.96813 0.97691 0.98961 0.99235 1.01470 1.01689 1.02733 1.02826 1.03829 1.04663 1.05784 1.06918 1.07343 1.07696 1.10168 1.10473 1.10913 1.11367 1.12881 1.14679 1.16096 1.17673 1.23662 1.24515 1.25171 1.25954 1.26968 1.27806 1.28569 1.30145 1.30451 1.31727 1.33022 1.33538 1.34384 1.35861 1.36172 1.37010 1.37450 1.38902 1.39306 1.40949 1.41678 1.42004 1.42781 1.45191 1.46006 1.47728 1.49315 1.50060 1.50514 1.51720 1.52881 1.55421 1.57430 1.58751 1.60774 1.61046 1.62746 1.65176 1.65467 1.65950 1.67811 1.67965 1.71063 1.72194 1.73110 1.75648 1.76126 1.79204 1.83318 1.84018 1.84977 1.96942 2.00054 2.01462 2.01859 2.03687 2.04607 2.05195 2.09886 2.12674 2.18847 2.19815 2.22406 2.26076 2.26811 2.29455 2.30630 2.34204 2.37261 2.37868 2.39144 2.41207 2.44211 2.48275 2.58151 2.58522 2.59500 2.61913 2.63897 2.68412 2.68912 2.69835 2.72790 2.74699 2.76196 2.78683 2.81561 2.84705 2.89991 2.92097 3.06724 3.08217 3.08901 3.09811 3.11069 3.11550 3.12579 3.13613 3.14351 3.14570 3.15722 3.16452 3.17487 3.18364 3.22954 3.26903 3.30002 3.30591 3.31830 3.32351 3.32842 3.33846 3.36260 3.45974 3.60725 3.66821 3.67998 3.69353 3.70363 3.71894 3.74756 3.77774 3.79036 3.80046 3.80994 3.82071 3.83066 3.83965 3.87979 3.88947 3.89560 3.91204 3.91493 3.92623 3.93120 3.93918 3.95007 3.95317 3.96774 4.08115 4.23320 4.24789 4.38588 4.64643 4.65982 4.99781 5.00066 5.00645 5.02627 5.03152 5.03798 5.06261 5.10852 5.35676 5.38340 5.39411 5.40006 5.41083 5.43807 5.46205 5.56568 5.62196 5.63548 5.65068 5.66223 5.67716 5.69128 5.70869 5.79158 6.31115 6.32966 6.37736 6.41632 6.43412 6.45877 6.49383 6.62623 6.68395 14.55003 49.87452 49.87886 49.88045 49.91002 49.91981 49.93713 49.94649 49.97007 66.82051 66.84372 66.84778 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.965827 -0.438114 -0.405080 -0.406190 -0.915901 0.594690 0.581245 0.386973 0.313614 -0.859283 0.442886 -0.749698 0.339997 0.431649 0.423541 -0.707402 0.319971 -0.639500 0.314491 -0.756869 0.417407 0.347259 -0.685185 0.331174 0.343668 -0.666227 0.380314 0.294739 -0.00000 3.7055 3.5687 -1.2464 5.2934 -81.0394 -78.6488 -68.0796 4.5473 11.7610 6.6678 -5.1168 -2.7262 7.8430 4.5473 11.7610 6.6678 43.5487 -14.7975 23.6424 72.3275 7.4104 -45.8649 -13.5226 9.5560 -6.7481 30.8252 -2146.5787 -1335.8123 -459.2894 1.0942 91.9156 71.9793 61.1191 116.0402 36.9877 -408.1984 -392.5709 -283.1910 52.5478 -8.4015 5.6121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-217 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5555756 RMSD=8.932e-09 Dipole=-0.2918486,1.7411747,-1.1046492 Quadrupole=-3.9778777,7.1819882,-3.2041105,3.1618803,4.0068018,8.5945901 PG=C01 [X(B1F3H16O8)] 0 0.7100545252 -1.2316624627 0.3315440841 0 2.0817485887 -1.1063583245 0.0527275024 0 -0.0488495018 -0.9708833972 -0.8295258689 0 0.4167536472 -2.5312114063 0.7855966759 0 0.3657174645 -0.2736205705 1.4160168633 0 0.7381800198 0.6763198528 1.3109045806 0 -0.6632261024 -0.2050434165 1.6075727423 0 1.5123366072 1.2163580104 -2.3162459976 0 -1.4679575544 -2.9239684752 1.0601844684 0 -2.1139836986 -0.1394190124 1.7951744809 0 -2.4163877503 0.3868437295 1.0158704417 0 1.2436255037 2.1143303226 1.1751527364 0 1.1228648436 2.5867332788 2.009177148 0 -2.3803252078 -1.0686761199 1.6143558116 0 0.6273695863 2.5402754939 0.5321670707 0 0.5580214981 1.2578746367 -2.543017964 0 0.1947387259 0.4683744587 -2.1121661181 0 -2.4030174781 -2.8483205296 1.3103095001 0 -2.8934375288 -3.0667150425 0.5076321477 0 -0.5027282673 2.9567671842 -0.7279109318 0 -0.1010406138 2.443937337 -1.4741643132 0 -0.5614207516 3.8735136922 -1.0251160812 0 3.173134401 0.9293701225 -1.6310316389 0 3.7269743049 0.4767498316 -2.2797586342 0 2.9066457279 0.2349950888 -1.0067709784 0 -2.7586184161 1.3603061291 -0.404955863 0 -2.0056620809 1.982626765 -0.5042170416 0 -2.6642727211 0.7494868604 -1.1471670298 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7101,-1.2317,.3315;2.0817,-1.1064,.0527;-.0488,-.9709,-.8295;.4168,-2.5312,.7856;.3657,-.2736,1.416;.7382,.6763,1.3109;-.6632,-.205,1.6076;1.5123,1.2164,-2.3162;-1.468,-2.924,1.0602;-2.114,-.1394,1.7952;-2.4164,.3868,1.0159;1.2436,2.1143,1.1752;1.1229,2.5867,2.0092;-2.3803,-1.0687,1.6144;.6274,2.5403,.5322;.558,1.2579,-2.543;.1947,.4684,-2.1122;-2.403,-2.8483,1.3103;-2.8934,-3.0667,.5076;-.5027,2.9568,-.7279;-.101,2.4439,-1.4742;-.5614,3.8735,-1.0251;3.1731,.9294,-1.631;3.727,.4768,-2.2798;2.9066,.235,-1.0068;-2.7586,1.3603,-.405;-2.0057,1.9826,-.5042;-2.6643,.7495,-1.1472; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF111 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 942.8333616481 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0293037296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405341 0.000000 1.411391 2.310016 0.000000 1.407486 2.310738 2.293476 0.000000 1.487445 2.344520 2.387573 2.344515 0.000000 2.144839 2.562446 2.813208 3.266117 1.025750 0.000000 2.137310 3.280975 2.627436 2.693150 1.048867 1.681890 0.000000 3.694219 3.366196 3.071101 4.986583 4.179062 3.747957 4.706358 0.000000 2.852815 4.113282 3.065846 1.944683 3.242426 4.229891 2.887868 6.117576 0.000000 3.363094 4.644918 3.441680 3.625541 2.512108 3.005792 1.464308 5.647310 2.951487 0.000000 3.586434 4.836375 3.294563 4.073667 2.887289 3.181531 1.942683 5.217851 3.444265 0.987783 0.000000 3.491710 3.512140 3.899714 4.734610 2.555591 1.530287 3.033573 3.615028 5.722793 4.091131 4.050343 0.000000 4.191063 4.287899 4.699764 5.309341 3.017737 2.070084 3.338476 4.553998 6.162855 4.237321 4.283980 0.966098 0.000000 3.350018 4.727600 3.379038 3.263357 2.865694 3.586387 1.922066 5.985301 2.140474 0.983439 1.574174 4.843289 5.078409 0.000000 3.778174 3.955126 3.826188 5.082181 2.961024 2.023127 3.218526 3.263339 5.875982 4.036207 3.759747 0.987234 1.558600 4.820985 0.000000 3.805787 3.827432 2.876058 5.045474 4.249284 3.901715 4.567163 0.981767 5.880091 5.283177 4.719268 3.876643 4.775709 5.597363 3.332585 0.000000 3.021158 3.275264 1.943184 4.176582 3.609413 3.472173 3.876345 1.528788 4.933189 4.578965 4.075444 3.823062 4.725921 4.783351 3.387099 0.970009 0.000000 3.641810 4.972833 3.694018 2.885653 3.782347 4.721251 3.178388 6.708466 0.970887 2.767089 3.248563 6.159884 6.516139 1.805573 6.231029 6.362132 5.427904 0.000000 4.047664 5.366788 3.777854 3.364728 4.387326 5.276761 3.791158 6.762385 1.535475 3.291561 3.523202 6.663641 7.095548 2.341000 6.620803 6.318316 5.375596 0.965660 0.000000 4.487341 4.878310 3.955094 5.766633 3.973164 3.301070 3.934119 3.100374 6.221897 4.306794 3.647927 2.716818 3.204860 5.021531 1.743096 2.702969 2.931675 6.439292 6.597302 0.000000 4.174745 4.438532 3.475526 5.488783 3.994513 3.403729 4.102469 2.195231 6.091453 4.627553 3.974008 2.989256 3.694862 5.203129 2.136639 1.727297 2.096993 6.407838 6.487857 0.990576 0.000000 5.433231 5.739967 4.875363 6.727259 4.900759 4.167494 4.855517 3.609427 7.167709 5.144718 4.445604 3.345759 3.701291 5.890710 2.369784 3.224708 3.653550 7.350425 7.480267 0.965505 1.567572 0.000000 3.819493 2.858384 3.825514 5.041166 4.314311 3.827274 5.147146 1.819376 6.605346 6.390213 6.208316 3.605802 4.494617 6.735402 3.708822 2.788987 3.052024 7.349551 7.572706 4.293941 3.610920 4.793956 0.000000 4.340435 3.263969 4.296005 5.422342 5.051719 4.676065 5.903393 2.335160 7.050349 7.148534 6.972098 4.559068 5.443196 7.406185 4.666113 3.274404 3.536219 7.843563 8.009716 5.142869 4.378642 5.612706 0.965635 0.000000 2.960943 1.897952 3.196953 4.130865 3.547521 3.204470 4.446618 2.149860 5.778279 5.761754 5.696387 3.325406 4.220011 6.043337 3.588558 2.987034 2.937823 6.562638 6.843659 4.371457 3.760859 5.026593 0.971017 1.533585 0.000000 4.392314 5.451886 3.599660 5.161813 3.968266 3.954695 3.300191 4.681325 4.708232 2.739581 1.755989 4.368438 4.732660 3.181302 3.706136 3.947392 3.525965 4.558632 4.522113 2.782450 3.062708 3.395363 6.072451 6.808705 5.807213 0.000000 4.290136 5.153537 3.557831 5.282656 3.794916 3.539742 3.323807 4.030748 5.177949 3.130817 2.241849 3.659986 4.058297 3.733520 2.884080 3.354765 3.117727 5.175756 5.225690 1.804937 2.186593 2.435697 5.403609 6.187353 5.238086 0.981875 0.000000 4.183016 5.235325 3.146587 4.898089 4.098475 4.198113 3.536086 4.362199 4.449477 3.122554 2.207190 4.746329 5.261216 3.318486 4.106336 3.548244 3.030543 4.364821 4.165846 3.117713 3.090024 3.767815 5.860188 6.496552 5.596387 0.965856 1.538761 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5537,-1.3819,.0545;.4882,-2.3021,.2612;-.3216,-.6396,-1.1232;-1.7858,-2.052,-.0642;-.6262,-.4863,1.2399;.2684,-.1141,1.5768;-1.2936,.3144,1.1237;2.7271,-.2906,-1.2465;-3.3126,-.9368,-.5189;-2.2178,1.4228,.8758;-1.7067,2.0075,.2654;1.5764,.4919,2.09;1.4356,.8955,2.9564;-2.9054,.9888,.3226;1.7696,1.2381,1.473;2.2759,.4398,-1.7227;1.3449,.1676,-1.7122;-3.9448,-.2006,-.5522;-4.0239,.0168,-1.4897;1.9223,2.3593,.1472;2.168,1.7214,-.5697;2.6194,3.0268,.1715;3.241,-1.7096,-.2304;3.5747,-2.419,-.7942;2.3439,-1.9897,.0138;-.6385,2.9296,-.7797;.2708,2.7999,-.4327;-.6456,2.4508,-1.6185; 0.6391993 0.4735097 0.3569861 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555575572211 -936.555575572 1 9.335079713701e+02 -4.105650722619e+03 1.292771474127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7952 159.05 0.0408 0.000 55 57 -0.10596 56 57 0.66407 -936.269106341 2 Singlet-A 7.8047 158.86 0.0363 0.000 55 57 0.65666 55 59 0.13777 3 Singlet-A 7.9025 156.89 0.0434 0.000 53 58 0.21763 54 57 0.62873 4 Singlet-A 7.9293 156.36 0.0475 0.000 52 58 0.12586 53 57 0.62108 54 57 0.10636 54 58 0.22873 5 Singlet-A 8.0271 154.46 0.0566 0.000 52 57 0.64307 53 58 0.14656 6 Singlet-A 8.1860 151.46 0.1403 0.000 51 57 0.65195 52 58 0.13649 7 Singlet-A 8.2158 150.91 0.0395 0.000 50 57 0.66069 50 58 0.11016 50 60 0.11539 8 Singlet-A 8.5866 144.39 0.0032 0.000 53 57 0.11911 53 58 -0.18377 54 57 0.12236 54 58 -0.13235 55 58 -0.23866 56 58 0.53377 56 59 -0.11014 9 Singlet-A 8.6098 144.00 0.0029 0.000 53 57 -0.16657 53 58 -0.13795 54 58 0.34429 55 58 0.45142 56 58 0.27334 10 Singlet-A 8.6498 143.34 0.0095 0.000 53 57 -0.17759 53 58 0.34982 53 59 -0.16329 54 57 -0.12987 54 58 0.32423 54 59 -0.10709 55 58 -0.32306 56 58 0.18733 11 Singlet-A 8.6723 142.97 0.0199 0.000 52 57 -0.17564 52 58 -0.13774 53 58 0.39167 54 57 -0.11792 54 58 -0.28685 55 58 0.31056 56 58 0.24613 12 Singlet-A 8.7665 141.43 0.0060 0.000 52 58 0.13021 55 57 -0.13992 55 59 0.45373 56 57 -0.12034 56 59 0.42415 13 Singlet-A 8.7807 141.20 0.0134 0.000 52 58 -0.17172 55 59 -0.38995 56 59 0.50061 14 Singlet-A 8.8161 140.63 0.0077 0.000 51 57 -0.14637 51 58 -0.17434 52 58 0.50685 54 58 -0.23497 55 59 -0.25682 15 Singlet-A 8.8926 139.42 0.0084 0.000 49 57 -0.10739 51 58 -0.25289 52 59 -0.11235 53 58 0.19846 54 59 0.55097 16 Singlet-A 8.9355 138.75 0.0054 0.000 50 58 -0.28489 50 60 -0.10773 52 59 0.15957 53 58 0.10238 53 59 0.46528 54 58 0.14277 55 60 0.11201 56 60 -0.20164 17 Singlet-A 8.9539 138.47 0.0045 0.000 50 58 -0.31567 51 58 0.35906 53 59 -0.34774 54 59 0.20059 55 60 0.10512 56 60 -0.17838 18 Singlet-A 8.9782 138.10 0.0122 0.000 49 57 0.21978 50 57 -0.11026 50 58 0.35000 50 59 0.10465 50 60 0.13180 51 58 0.29915 52 58 0.16319 53 59 0.14219 54 59 0.15279 56 60 -0.30275 19 Singlet-A 8.9892 137.93 0.0062 0.000 51 58 0.29591 52 58 0.18105 53 59 0.14376 54 59 0.14202 55 60 -0.23626 56 60 0.48739 20 Singlet-A 8.9967 137.81 0.0082 0.000 50 58 0.15463 52 59 0.25404 55 59 0.10283 55 60 0.54430 56 60 0.19799 PT5217.800S Fri May 5 11:08:10 2023 -24.65903 -24.65644 -24.65463 -19.16289 -19.13693 -19.13408 -19.13297 -19.13250 -19.12758 -19.12660 -19.12268 -6.87549 -1.21398 -1.17181 -1.16764 -1.06410 -1.03109 -1.02698 -1.02280 -1.01985 -1.01331 -1.00569 -1.00264 -0.59892 -0.58105 -0.55103 -0.54856 -0.54319 -0.54183 -0.53645 -0.53480 -0.52997 -0.52250 -0.51139 -0.50555 -0.44254 -0.43472 -0.43322 -0.43140 -0.41955 -0.41491 -0.40750 -0.40623 -0.40530 -0.39712 -0.39024 -0.38477 -0.38031 -0.37033 -0.33801 -0.33664 -0.33163 -0.32816 -0.32689 -0.32354 -0.32304 -0.00591 0.01611 0.02344 0.03098 0.05923 0.06528 0.07353 0.08412 0.09696 0.10394 0.11476 0.12530 0.13120 0.13388 0.13868 0.14415 0.14808 0.15805 0.16192 0.16817 0.16944 0.17168 0.17895 0.18748 0.19282 0.19727 0.20187 0.20598 0.21173 0.22026 0.22116 0.22824 0.23544 0.24193 0.24940 0.25306 0.25623 0.26118 0.27105 0.27237 0.27893 0.27972 0.28550 0.28636 0.28967 0.29700 0.30235 0.30491 0.31188 0.33094 0.33246 0.33768 0.35696 0.35939 0.36591 0.38306 0.38466 0.40014 0.41156 0.42945 0.44337 0.45357 0.46445 0.46878 0.48528 0.50455 0.51381 0.51774 0.52673 0.53467 0.53711 0.54731 0.55132 0.56888 0.57021 0.57743 0.58923 0.59185 0.60000 0.60998 0.63248 0.65247 0.65663 0.66947 0.67500 0.69021 0.71967 0.76951 0.92773 0.94471 0.94914 0.96221 0.96813 0.97691 0.98961 0.99235 1.01470 1.01689 1.02733 1.02826 1.03829 1.04663 1.05784 1.06918 1.07343 1.07696 1.10168 1.10473 1.10913 1.11367 1.12881 1.14679 1.16096 1.17673 1.23662 1.24515 1.25171 1.25954 1.26968 1.27806 1.28569 1.30145 1.30451 1.31727 1.33022 1.33538 1.34384 1.35861 1.36172 1.37010 1.37450 1.38902 1.39306 1.40949 1.41678 1.42004 1.42781 1.45191 1.46006 1.47728 1.49315 1.50060 1.50514 1.51720 1.52881 1.55421 1.57430 1.58751 1.60774 1.61046 1.62746 1.65176 1.65467 1.65950 1.67811 1.67965 1.71063 1.72194 1.73110 1.75648 1.76126 1.79204 1.83318 1.84018 1.84977 1.96942 2.00054 2.01462 2.01859 2.03687 2.04607 2.05195 2.09886 2.12674 2.18847 2.19815 2.22406 2.26076 2.26811 2.29455 2.30630 2.34204 2.37261 2.37868 2.39144 2.41207 2.44211 2.48275 2.58151 2.58522 2.59500 2.61913 2.63897 2.68412 2.68912 2.69835 2.72790 2.74699 2.76196 2.78683 2.81561 2.84705 2.89991 2.92097 3.06724 3.08217 3.08901 3.09811 3.11069 3.11550 3.12579 3.13613 3.14351 3.14570 3.15722 3.16452 3.17487 3.18364 3.22954 3.26903 3.30002 3.30591 3.31830 3.32351 3.32842 3.33846 3.36260 3.45974 3.60725 3.66821 3.67998 3.69353 3.70363 3.71894 3.74756 3.77774 3.79036 3.80046 3.80994 3.82071 3.83066 3.83965 3.87979 3.88947 3.89560 3.91204 3.91493 3.92623 3.93120 3.93918 3.95007 3.95317 3.96774 4.08115 4.23320 4.24789 4.38588 4.64643 4.65982 4.99781 5.00066 5.00645 5.02627 5.03152 5.03798 5.06261 5.10852 5.35676 5.38340 5.39411 5.40006 5.41083 5.43807 5.46205 5.56568 5.62196 5.63548 5.65068 5.66223 5.67716 5.69128 5.70869 5.79158 6.31115 6.32966 6.37736 6.41632 6.43412 6.45877 6.49383 6.62623 6.68395 14.55003 49.87452 49.87886 49.88045 49.91002 49.91981 49.93713 49.94649 49.97007 66.82051 66.84372 66.84778 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.965827 -0.438114 -0.405080 -0.406190 -0.915901 0.594690 0.581245 0.386973 0.313614 -0.859283 0.442886 -0.749698 0.339997 0.431649 0.423541 -0.707402 0.319971 -0.639500 0.314491 -0.756869 0.417407 0.347259 -0.685185 0.331174 0.343668 -0.666227 0.380314 0.294739 -0.00000 3.7055 3.5687 -1.2464 5.2934 -81.0394 -78.6488 -68.0796 4.5473 11.7610 6.6678 -5.1168 -2.7262 7.8430 4.5473 11.7610 6.6678 43.5487 -14.7975 23.6424 72.3275 7.4104 -45.8649 -13.5226 9.5560 -6.7481 30.8252 -2146.5787 -1335.8123 -459.2894 1.0942 91.9156 71.9793 61.1191 116.0402 36.9877 -408.1984 -392.5709 -283.1910 52.5478 -8.4015 5.6121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-217 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5555756 RMSD=8.932e-09 PG=C01 [X(B1F3H16O8)] 0 0.7100545252 -1.2316624627 0.3315440841 0 2.0817485887 -1.1063583245 0.0527275024 0 -0.0488495018 -0.9708833972 -0.8295258689 0 0.4167536472 -2.5312114063 0.7855966759 0 0.3657174645 -0.2736205705 1.4160168633 0 0.7381800198 0.6763198528 1.3109045806 0 -0.6632261024 -0.2050434165 1.6075727423 0 1.5123366072 1.2163580104 -2.3162459976 0 -1.4679575544 -2.9239684752 1.0601844684 0 -2.1139836986 -0.1394190124 1.7951744809 0 -2.4163877503 0.3868437295 1.0158704417 0 1.2436255037 2.1143303226 1.1751527364 0 1.1228648436 2.5867332788 2.009177148 0 -2.3803252078 -1.0686761199 1.6143558116 0 0.6273695863 2.5402754939 0.5321670707 0 0.5580214981 1.2578746367 -2.543017964 0 0.1947387259 0.4683744587 -2.1121661181 0 -2.4030174781 -2.8483205296 1.3103095001 0 -2.8934375288 -3.0667150425 0.5076321477 0 -0.5027282673 2.9567671842 -0.7279109318 0 -0.1010406138 2.443937337 -1.4741643132 0 -0.5614207516 3.8735136922 -1.0251160812 0 3.173134401 0.9293701225 -1.6310316389 0 3.7269743049 0.4767498316 -2.2797586342 0 2.9066457279 0.2349950888 -1.0067709784 0 -2.7586184161 1.3603061291 -0.404955863 0 -2.0056620809 1.982626765 -0.5042170416 0 -2.6642727211 0.7494868604 -1.1471670298 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7101,-1.2317,.3315;2.0817,-1.1064,.0527;-.0488,-.9709,-.8295;.4168,-2.5312,.7856;.3657,-.2736,1.416;.7382,.6763,1.3109;-.6632,-.205,1.6076;1.5123,1.2164,-2.3162;-1.468,-2.924,1.0602;-2.114,-.1394,1.7952;-2.4164,.3868,1.0159;1.2436,2.1143,1.1752;1.1229,2.5867,2.0092;-2.3803,-1.0687,1.6144;.6274,2.5403,.5322;.558,1.2579,-2.543;.1947,.4684,-2.1122;-2.403,-2.8483,1.3103;-2.8934,-3.0667,.5076;-.5027,2.9568,-.7279;-.101,2.4439,-1.4742;-.5614,3.8735,-1.0251;3.1731,.9294,-1.631;3.727,.4768,-2.2798;2.9066,.235,-1.0068;-2.7586,1.3603,-.405;-2.0057,1.9826,-.5042;-2.6643,.7495,-1.1472; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF111 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 942.8333616481 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0293037296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405341 0.000000 1.411391 2.310016 0.000000 1.407486 2.310738 2.293476 0.000000 1.487445 2.344520 2.387573 2.344515 0.000000 2.144839 2.562446 2.813208 3.266117 1.025750 0.000000 2.137310 3.280975 2.627436 2.693150 1.048867 1.681890 0.000000 3.694219 3.366196 3.071101 4.986583 4.179062 3.747957 4.706358 0.000000 2.852815 4.113282 3.065846 1.944683 3.242426 4.229891 2.887868 6.117576 0.000000 3.363094 4.644918 3.441680 3.625541 2.512108 3.005792 1.464308 5.647310 2.951487 0.000000 3.586434 4.836375 3.294563 4.073667 2.887289 3.181531 1.942683 5.217851 3.444265 0.987783 0.000000 3.491710 3.512140 3.899714 4.734610 2.555591 1.530287 3.033573 3.615028 5.722793 4.091131 4.050343 0.000000 4.191063 4.287899 4.699764 5.309341 3.017737 2.070084 3.338476 4.553998 6.162855 4.237321 4.283980 0.966098 0.000000 3.350018 4.727600 3.379038 3.263357 2.865694 3.586387 1.922066 5.985301 2.140474 0.983439 1.574174 4.843289 5.078409 0.000000 3.778174 3.955126 3.826188 5.082181 2.961024 2.023127 3.218526 3.263339 5.875982 4.036207 3.759747 0.987234 1.558600 4.820985 0.000000 3.805787 3.827432 2.876058 5.045474 4.249284 3.901715 4.567163 0.981767 5.880091 5.283177 4.719268 3.876643 4.775709 5.597363 3.332585 0.000000 3.021158 3.275264 1.943184 4.176582 3.609413 3.472173 3.876345 1.528788 4.933189 4.578965 4.075444 3.823062 4.725921 4.783351 3.387099 0.970009 0.000000 3.641810 4.972833 3.694018 2.885653 3.782347 4.721251 3.178388 6.708466 0.970887 2.767089 3.248563 6.159884 6.516139 1.805573 6.231029 6.362132 5.427904 0.000000 4.047664 5.366788 3.777854 3.364728 4.387326 5.276761 3.791158 6.762385 1.535475 3.291561 3.523202 6.663641 7.095548 2.341000 6.620803 6.318316 5.375596 0.965660 0.000000 4.487341 4.878310 3.955094 5.766633 3.973164 3.301070 3.934119 3.100374 6.221897 4.306794 3.647927 2.716818 3.204860 5.021531 1.743096 2.702969 2.931675 6.439292 6.597302 0.000000 4.174745 4.438532 3.475526 5.488783 3.994513 3.403729 4.102469 2.195231 6.091453 4.627553 3.974008 2.989256 3.694862 5.203129 2.136639 1.727297 2.096993 6.407838 6.487857 0.990576 0.000000 5.433231 5.739967 4.875363 6.727259 4.900759 4.167494 4.855517 3.609427 7.167709 5.144718 4.445604 3.345759 3.701291 5.890710 2.369784 3.224708 3.653550 7.350425 7.480267 0.965505 1.567572 0.000000 3.819493 2.858384 3.825514 5.041166 4.314311 3.827274 5.147146 1.819376 6.605346 6.390213 6.208316 3.605802 4.494617 6.735402 3.708822 2.788987 3.052024 7.349551 7.572706 4.293941 3.610920 4.793956 0.000000 4.340435 3.263969 4.296005 5.422342 5.051719 4.676065 5.903393 2.335160 7.050349 7.148534 6.972098 4.559068 5.443196 7.406185 4.666113 3.274404 3.536219 7.843563 8.009716 5.142869 4.378642 5.612706 0.965635 0.000000 2.960943 1.897952 3.196953 4.130865 3.547521 3.204470 4.446618 2.149860 5.778279 5.761754 5.696387 3.325406 4.220011 6.043337 3.588558 2.987034 2.937823 6.562638 6.843659 4.371457 3.760859 5.026593 0.971017 1.533585 0.000000 4.392314 5.451886 3.599660 5.161813 3.968266 3.954695 3.300191 4.681325 4.708232 2.739581 1.755989 4.368438 4.732660 3.181302 3.706136 3.947392 3.525965 4.558632 4.522113 2.782450 3.062708 3.395363 6.072451 6.808705 5.807213 0.000000 4.290136 5.153537 3.557831 5.282656 3.794916 3.539742 3.323807 4.030748 5.177949 3.130817 2.241849 3.659986 4.058297 3.733520 2.884080 3.354765 3.117727 5.175756 5.225690 1.804937 2.186593 2.435697 5.403609 6.187353 5.238086 0.981875 0.000000 4.183016 5.235325 3.146587 4.898089 4.098475 4.198113 3.536086 4.362199 4.449477 3.122554 2.207190 4.746329 5.261216 3.318486 4.106336 3.548244 3.030543 4.364821 4.165846 3.117713 3.090024 3.767815 5.860188 6.496552 5.596387 0.965856 1.538761 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5537,-1.3819,.0545;.4882,-2.3021,.2612;-.3216,-.6396,-1.1232;-1.7858,-2.052,-.0642;-.6262,-.4863,1.2399;.2684,-.1141,1.5768;-1.2936,.3144,1.1237;2.7271,-.2906,-1.2465;-3.3126,-.9368,-.5189;-2.2178,1.4228,.8758;-1.7067,2.0075,.2654;1.5764,.4919,2.09;1.4356,.8955,2.9564;-2.9054,.9888,.3226;1.7696,1.2381,1.473;2.2759,.4398,-1.7227;1.3449,.1676,-1.7122;-3.9448,-.2006,-.5522;-4.0239,.0168,-1.4897;1.9223,2.3593,.1472;2.168,1.7214,-.5697;2.6194,3.0268,.1715;3.241,-1.7096,-.2304;3.5747,-2.419,-.7942;2.3439,-1.9897,.0138;-.6385,2.9296,-.7797;.2708,2.7999,-.4327;-.6456,2.4508,-1.6185; 0.6391993 0.4735097 0.3569861 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.89D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 677 677 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.561710140092 -936.599556012885 -0.037845872793 -936.599729617520 -0.000173604635 -936.599886322227 -0.000156704707 -936.599896702241 -0.000010380014 -936.599897601575 -0.000000899334 -936.599897636288 -0.000000034713 -936.599897647475 -0.000000011188 -936.599897647531 -0.000000000055 -936.599897647577 -0.000000000046 -936.599897648 10 9.333862596777e+02 -4.105962009634e+03 1.293160150759e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2612.600S Fri May 5 11:13:38 2023 -24.65701 -24.65444 -24.65245 -19.16069 -19.13655 -19.13375 -19.13256 -19.13222 -19.12715 -19.12640 -19.12241 -6.86494 -1.21002 -1.16858 -1.16445 -1.06175 -1.02999 -1.02575 -1.02154 -1.01867 -1.01208 -1.00438 -1.00145 -0.59537 -0.57870 -0.54983 -0.54644 -0.54136 -0.53978 -0.53521 -0.53342 -0.52882 -0.52081 -0.50859 -0.50283 -0.44167 -0.43354 -0.43227 -0.43087 -0.41918 -0.41462 -0.40695 -0.40574 -0.40492 -0.39696 -0.38993 -0.38453 -0.37957 -0.36974 -0.33798 -0.33660 -0.33167 -0.32838 -0.32695 -0.32367 -0.32317 -0.00639 0.01539 0.02269 0.02991 0.05759 0.06372 0.07196 0.08251 0.09406 0.10225 0.11338 0.12261 0.12930 0.13125 0.13633 0.14193 0.14549 0.15425 0.16021 0.16622 0.16679 0.16882 0.17701 0.18349 0.18770 0.19421 0.19642 0.20205 0.20806 0.21376 0.21795 0.22114 0.23108 0.23516 0.24199 0.24940 0.25169 0.25233 0.25860 0.26597 0.26855 0.27295 0.27749 0.28114 0.28353 0.28709 0.29120 0.29577 0.30236 0.31664 0.32312 0.32635 0.34602 0.34786 0.35986 0.37269 0.37310 0.38467 0.38762 0.39930 0.41371 0.41738 0.43848 0.44086 0.44571 0.45995 0.46760 0.47708 0.48947 0.49771 0.50782 0.51397 0.51707 0.51876 0.52831 0.53787 0.54565 0.55051 0.55732 0.55963 0.57302 0.57809 0.58721 0.59868 0.60793 0.61635 0.62863 0.63557 0.64305 0.65590 0.66207 0.67297 0.67996 0.68635 0.69286 0.70051 0.71480 0.72006 0.72646 0.73340 0.74628 0.74755 0.76039 0.78772 0.79194 0.79888 0.80982 0.81753 0.82901 0.83464 0.84106 0.86160 0.86601 0.86897 0.88045 0.89039 0.90251 0.90489 0.91231 0.91939 0.93257 0.94492 0.95760 0.95867 0.96117 0.97601 0.98066 0.98586 0.99521 1.00653 1.00881 1.01827 1.01915 1.03452 1.03720 1.04328 1.04875 1.05390 1.06227 1.06994 1.08589 1.09300 1.09575 1.10475 1.11573 1.12243 1.12433 1.13694 1.14691 1.14928 1.15269 1.16651 1.17548 1.18703 1.19038 1.19859 1.21037 1.21564 1.22709 1.23898 1.24063 1.24359 1.25129 1.25447 1.26303 1.27696 1.28270 1.28733 1.29883 1.31540 1.32866 1.33766 1.34659 1.35741 1.36123 1.37057 1.37501 1.37680 1.39261 1.40479 1.40994 1.41865 1.42847 1.43870 1.45249 1.46427 1.46791 1.47293 1.48600 1.49312 1.49815 1.51639 1.52581 1.54457 1.55428 1.55615 1.56508 1.57358 1.58942 1.59601 1.60050 1.61589 1.62864 1.63913 1.65529 1.66161 1.67442 1.68355 1.70078 1.70151 1.72459 1.73508 1.75091 1.75479 1.78201 1.78838 1.80369 1.82296 1.83907 1.85739 1.88487 1.90310 1.92210 1.94246 1.98801 2.00456 2.03024 2.05651 2.07183 2.09099 2.10338 2.14786 2.18926 2.20075 2.21809 2.23716 2.25913 2.27079 2.28821 2.30133 2.30973 2.32846 2.33847 2.39945 2.43878 2.51682 2.59122 2.64003 2.65362 2.69155 2.70892 2.73918 2.75315 2.75915 2.76853 2.77586 2.79035 2.79742 2.82297 2.82992 2.86169 2.87504 2.88423 2.90021 2.91441 2.97584 2.98791 3.05371 3.11673 3.12240 3.13281 3.15446 3.17888 3.18913 3.20818 3.21158 3.22923 3.25935 3.27573 3.28813 3.30260 3.30459 3.32237 3.34316 3.35666 3.35975 3.37593 3.37991 3.39650 3.40499 3.42392 3.43910 3.45066 3.45813 3.47313 3.48225 3.48829 3.49726 3.51415 3.52808 3.53722 3.54541 3.55966 3.56092 3.57651 3.60525 3.62786 3.63806 3.68451 3.69777 3.71180 3.75615 3.82400 3.83937 3.86212 3.88880 3.93613 3.94886 4.01655 4.02616 4.04808 4.05785 4.06549 4.09147 4.10576 4.11917 4.12708 4.13962 4.16187 4.17568 4.19453 4.21258 4.23373 4.26569 4.28315 4.29110 4.31460 4.32273 4.32592 4.36362 4.39401 4.41146 4.43067 4.60996 4.62737 4.63305 4.64934 4.65982 4.66567 4.67101 4.70286 4.71481 4.71862 4.72375 4.72939 4.74860 4.75908 4.76342 4.77905 4.78546 4.82350 4.83539 4.84185 4.85884 4.86074 4.88422 4.90218 4.92257 4.93418 4.95872 4.96111 4.98453 5.01373 5.01929 5.03547 5.04078 5.04387 5.05896 5.07158 5.10539 5.11769 5.12818 5.14124 5.15461 5.16667 5.18154 5.19246 5.19700 5.23541 5.25159 5.26574 5.27637 5.28313 5.28817 5.29227 5.29679 5.31658 5.31883 5.32425 5.33023 5.34961 5.35366 5.36432 5.37603 5.39500 5.41071 5.42140 5.43095 5.43674 5.44607 5.45561 5.46386 5.47922 5.49160 5.54112 5.55572 5.56565 5.57998 5.58942 5.59376 5.60031 5.60550 5.60835 5.63227 5.66061 5.66119 5.68514 5.68794 5.71863 5.72278 5.73385 5.74695 5.76070 5.77813 5.79607 5.81748 5.82885 5.85819 5.91661 5.92233 5.93970 5.95594 6.10115 6.44462 6.46400 6.49215 6.51961 6.55938 6.60582 6.63879 6.64317 6.64689 6.65835 6.67253 6.70790 6.72502 6.74901 6.77051 6.79779 6.85604 6.89229 6.91242 6.93199 6.94018 6.94736 6.96709 6.97765 6.98037 7.00144 7.00768 7.02568 7.02748 7.03713 7.05626 7.07217 7.08916 7.11279 7.14197 7.14722 7.17330 7.22474 7.36418 7.36781 7.39985 7.44122 7.46183 7.64939 8.05189 8.06914 14.35931 14.36138 14.37547 14.38003 14.38232 14.38487 14.39335 14.39836 14.41109 14.41433 14.41620 14.43148 14.43896 14.44257 14.44864 14.45344 14.45623 14.46664 14.47428 14.47905 14.48905 14.49290 14.51646 14.58264 14.66556 14.66918 14.67472 14.68289 14.69044 14.70302 14.71774 14.77350 14.93238 15.04100 15.04760 15.05052 15.07562 15.07811 15.08237 15.09191 16.00985 19.33085 19.35074 19.36519 19.36765 19.38329 19.39070 19.40578 19.43737 19.45221 19.46940 19.52249 19.57095 19.58272 19.63404 19.64664 49.99921 50.01046 50.02392 50.02834 50.05007 50.06328 50.08195 50.13467 66.98720 67.06463 67.07195 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.308660 -0.475847 -0.454747 -0.485234 -1.234119 0.701112 0.716301 0.425991 0.366244 -0.993979 0.505274 -0.822931 0.310242 0.474151 0.489995 -0.794369 0.360166 -0.670744 0.286319 -0.780619 0.485951 0.304278 -0.741580 0.299687 0.424250 -0.714828 0.430308 0.280068 -0.00000 3.6133 3.6958 -1.0381 5.2719 -79.4073 -77.9444 -67.6358 4.3002 11.2771 6.4207 -4.4114 -2.9486 7.3601 4.3002 11.2771 6.4207 42.1191 -12.0076 23.4089 70.0551 8.1667 -44.1062 -12.9727 9.6402 -6.1258 29.9759 -2107.8679 -1322.5560 -456.5861 -2.3953 85.3171 70.6893 60.6978 112.4605 35.6126 -408.5263 -389.5298 -282.7146 50.4031 -8.4947 4.8543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-217 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5998976 RMSD=2.452e-09 Dipole=-0.3259552,1.7788834,-1.0155057 Quadrupole=-3.7921143,6.8850856,-3.0929713,3.2920459,3.6798678,8.1242269 PG=C01 [X(B1F3H16O8)] 0 0.7100545252 -1.2316624627 0.3315440841 0 2.0817485887 -1.1063583245 0.0527275024 0 -0.0488495018 -0.9708833972 -0.8295258689 0 0.4167536472 -2.5312114063 0.7855966759 0 0.3657174645 -0.2736205705 1.4160168633 0 0.7381800198 0.6763198528 1.3109045806 0 -0.6632261024 -0.2050434165 1.6075727423 0 1.5123366072 1.2163580104 -2.3162459976 0 -1.4679575544 -2.9239684752 1.0601844684 0 -2.1139836986 -0.1394190124 1.7951744809 0 -2.4163877503 0.3868437295 1.0158704417 0 1.2436255037 2.1143303226 1.1751527364 0 1.1228648436 2.5867332788 2.009177148 0 -2.3803252078 -1.0686761199 1.6143558116 0 0.6273695863 2.5402754939 0.5321670707 0 0.5580214981 1.2578746367 -2.543017964 0 0.1947387259 0.4683744587 -2.1121661181 0 -2.4030174781 -2.8483205296 1.3103095001 0 -2.8934375288 -3.0667150425 0.5076321477 0 -0.5027282673 2.9567671842 -0.7279109318 0 -0.1010406138 2.443937337 -1.4741643132 0 -0.5614207516 3.8735136922 -1.0251160812 0 3.173134401 0.9293701225 -1.6310316389 0 3.7269743049 0.4767498316 -2.2797586342 0 2.9066457279 0.2349950888 -1.0067709784 0 -2.7586184161 1.3603061291 -0.404955863 0 -2.0056620809 1.982626765 -0.5042170416 0 -2.6642727211 0.7494868604 -1.1471670298