Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF27 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1689,1.9525,1.5875;.8958,1.4278,2.1066;.5136,2.111,.632;2.137,-.1604,2.1184;2.2673,-.1511,-1.5186;1.5603,-.6393,-2.0142;-1.7988,.4765,1.146;-.6784,1.3646,1.4784;3.0219,-.0931,-2.1081;-2.6893,.8176,1.253;1.9827,.6382,2.7008;1.8316,.3143,3.5909;2.1641,-1.3673,1.0461;1.2342,-1.6,.9351;2.4066,-.9989,.1795;.8691,2.1441,-.8434;1.4785,1.4106,-1.0686;.0354,1.8853,-1.2552;.2431,-1.3335,-2.7792;-.4749,-.7582,-2.4776;.044,-2.1785,-2.3675;-1.6748,-.4125,-.0094;-.5618,-1.2396,.2155;-2.8106,-1.1506,-.2282;-1.3989,.3566,-1.1942; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071792/Gau-14721.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071792/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF27/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF27 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 25 23 24 25 1.0359 1.0281 1.0371 1.469 1.5179 1.0003 1.6147 0.9919 0.9594 1.9031 1.8065 1.6739 1.4678 0.9595 1.4631 0.9592 0.965 0.9723 0.9799 0.9652 0.9682 0.9608 1.9349 1.4048 1.3721 1.4392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 5 3 3 17 6 6 20 19 7 7 7 23 23 24 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 20 22 22 22 22 22 22 25 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 13 17 18 18 20 21 21 25 23 24 25 24 25 25 22 107.9733 109.8111 105.2793 106.4627 106.1866 103.8129 121.1706 116.3791 101.2341 117.9022 118.8016 112.5051 107.926 116.1224 107.1584 103.9168 108.2323 103.2496 161.0358 110.6522 101.9206 103.7821 101.232 109.389 103.6134 154.5714 107.3653 112.4983 109.9767 111.3859 107.1286 108.3526 109.2494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 11 5 1 5 1 1 11 5 1 5 2 3 4 6 8 17 2 3 4 6 8 17 11 16 13 19 7 16 11 16 13 19 7 16 5 4 3 7 5 2 5 4 3 7 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.8086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5714 171.2255 174.2854 172.392 179.1581 179.4484 169.524 184.1891 176.6407 182.2197 193.3358 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 D45 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 6 9 17 8 8 8 10 10 10 4 14 6 21 19 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 5 5 5 7 7 7 7 7 7 13 13 19 19 20 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 15 15 15 22 22 22 22 22 22 15 15 20 20 25 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 13 13 13 23 24 25 23 24 25 5 5 25 25 22 20 20 20 137.9624 -81.9243 -108.1313 31.982 -54.6961 -174.8207 57.8927 -62.2319 24.7439 132.793 -90.2047 17.8445 105.6788 0.5972 -138.8606 116.0578 -3.0523 -108.1339 -137.6021 114.3057 89.8967 -18.1955 -14.9554 -123.0476 -45.7529 61.9233 78.0145 -174.3094 -54.1975 -175.5614 53.9292 59.172 -177.9362 -57.0604 -157.1369 -34.2451 86.6307 -83.0143 26.7233 -35.6662 77.6833 -57.6947 154.631 38.25 -82.032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 822.9503091716 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 34 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00134 0.00209 0.00278 0.00400 0.00562 0.00706 0.01063 0.01147 0.01420 0.01572 0.02018 0.02256 0.02491 0.02650 0.02802 0.03229 0.03334 0.03417 0.03689 0.03804 0.04373 0.04747 0.04945 0.05697 0.06061 0.06295 0.06418 0.06936 0.07713 0.08184 0.08485 0.08908 0.09513 0.09881 0.10097 0.10320 0.10415 0.10928 0.11476 0.11744 0.11926 0.12298 0.13834 0.14300 0.15807 0.17485 0.19067 0.21309 0.21807 0.34695 0.35821 0.39226 0.40556 0.40909 0.41808 0.47010 0.47728 0.49562 0.50085 0.51833 0.52656 0.53962 0.54462 0.55517 0.55632 0.55833 0.56570 0.79202 -9.10515310e-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 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 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 D45 1.93280 1.94452 1.96024 2.88238 2.88880 1.88736 3.10048 1.87471 1.81838 3.56899 3.49010 3.21199 2.78747 1.81599 2.76505 1.81630 1.83714 1.84109 1.85004 1.83765 1.84131 1.81988 3.45025 2.68149 2.60394 2.76063 1.89202 1.91128 1.81695 1.87247 1.76656 1.80088 2.18840 2.12448 1.65083 2.09726 2.15945 1.94234 1.82983 2.17114 1.89355 1.92059 1.96831 1.82799 2.83540 2.00142 1.78662 1.81747 1.82551 2.04003 1.82852 2.82595 1.90719 1.94610 1.90849 1.95348 1.84100 1.90431 1.93228 2.96783 3.14585 2.90830 2.90401 3.00356 3.09560 3.15428 2.90014 3.16876 3.11619 3.19963 3.46822 2.18430 -1.46244 -2.11412 0.52232 -0.96786 3.14130 0.95437 -1.21966 0.25593 2.16614 -1.73068 0.17954 1.96064 0.12436 -2.24850 2.19841 0.18534 -1.65095 -2.60705 1.71377 1.32128 -0.64109 -0.34387 -2.30624 -0.73556 1.24371 1.58954 -2.71437 -0.99951 -3.10827 0.82309 1.12612 -2.98832 -0.88087 -2.44649 -0.27775 1.82970 -1.58543 0.50292 -0.23788 1.91752 -1.53226 2.59314 0.54404 -1.55734 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00003 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00004 0.00005 0.00002 0.00013 -0.00023 -0.00005 0.00007 -0.00000 -0.00002 -0.00008 0.00066 -0.00022 -0.00008 0.00001 -0.00009 -0.00001 -0.00002 -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00011 0.00009 -0.00007 0.00005 -0.00001 0.00001 -0.00001 0.00005 0.00009 -0.00000 0.00007 -0.00012 -0.00007 0.00012 -0.00006 -0.00012 0.00015 -0.00020 0.00006 0.00016 0.00003 -0.00001 -0.00014 -0.00019 0.00024 0.00001 0.00019 0.00002 -0.00002 -0.00007 0.00001 0.00006 0.00002 -0.00004 -0.00002 -0.00002 -0.00014 -0.00001 0.00002 -0.00022 -0.00008 -0.00000 0.00019 0.00011 0.00014 -0.00013 -0.00002 0.00005 0.00022 0.00007 -0.00014 0.00006 -0.00015 -0.00010 -0.00017 -0.00013 -0.00020 -0.00004 0.00008 -0.00008 0.00004 -0.00003 -0.00022 -0.00011 -0.00030 -0.00012 -0.00031 0.00026 0.00017 0.00006 -0.00004 0.00013 0.00003 0.00010 0.00016 0.00001 0.00006 0.00029 0.00009 0.00029 0.00003 0.00002 0.00004 -0.00008 -0.00009 -0.00007 -0.00033 -0.00012 -0.00027 -0.00016 0.00032 -0.00001 -0.00002 0.00006 -0.00001 0.00002 -0.00003 0.00009 -0.00008 0.00002 -0.00006 -0.00003 0.00000 0.00001 -0.00021 0.00013 0.00010 -0.00001 0.00006 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00000 0.00039 0.00002 -0.00000 -0.00009 -0.00004 -0.00006 0.00004 0.00006 0.00015 0.00000 0.00006 -0.00009 -0.00016 -0.00007 -0.00009 0.00012 0.00003 -0.00002 -0.00007 -0.00009 0.00005 0.00006 -0.00020 -0.00001 -0.00005 0.00006 0.00027 -0.00006 0.00004 -0.00007 -0.00006 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00003 -0.00015 0.00001 -0.00000 -0.00025 0.00007 0.00026 -0.00003 -0.00001 -0.00013 -0.00002 -0.00002 -0.00019 -0.00013 -0.00017 -0.00016 -0.00020 -0.00002 0.00006 -0.00005 0.00002 0.00006 0.00009 0.00013 0.00016 0.00015 0.00011 0.00016 0.00012 0.00000 -0.00003 0.00018 0.00004 -0.00009 -0.00023 0.00009 -0.00006 0.00021 0.00025 0.00021 0.00026 0.00004 -0.00023 0.00003 0.00002 -0.00002 0.00002 -0.00008 -0.00012 -0.00008 -0.00015 -0.00020 0.00001 0.00009 0.00006 -0.00004 0.00001 -0.00003 -0.00005 0.00007 -0.00001 0.00022 -0.00031 -0.00003 0.00001 -0.00003 -0.00001 -0.00007 0.00045 -0.00010 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 0.00050 0.00011 -0.00007 -0.00004 -0.00005 -0.00005 0.00003 0.00012 0.00024 -0.00000 0.00014 -0.00021 -0.00023 0.00005 -0.00015 0.00000 0.00019 -0.00022 -0.00001 0.00007 0.00008 0.00005 -0.00034 -0.00019 0.00019 0.00007 0.00046 -0.00004 0.00002 -0.00014 -0.00005 0.00005 0.00004 -0.00004 0.00000 0.00001 -0.00011 -0.00017 0.00003 -0.00023 -0.00033 0.00007 0.00045 0.00008 0.00013 -0.00025 -0.00003 0.00004 0.00003 -0.00006 -0.00030 -0.00010 -0.00035 -0.00012 -0.00011 -0.00018 -0.00018 0.00002 0.00017 0.00005 0.00020 0.00011 -0.00012 0.00005 -0.00018 -0.00011 -0.00034 0.00044 0.00020 -0.00003 -0.00027 0.00022 -0.00002 0.00031 0.00041 0.00022 0.00032 0.00033 -0.00014 0.00031 0.00005 -0.00000 0.00006 -0.00016 -0.00022 -0.00015 -0.00048 -0.00032 -0.00025 -0.00006 0.00038 -0.00005 -0.00001 0.00003 1.93275 1.94459 1.96024 2.88259 2.88850 1.88734 3.10049 1.87468 1.81837 3.56892 3.49055 3.21189 2.78749 1.81599 2.76503 1.81629 1.83713 1.84109 1.85002 1.83764 1.84128 1.81988 3.45075 2.68160 2.60387 2.76059 1.89197 1.91122 1.81698 1.87259 1.76679 1.80088 2.18854 2.12426 1.65060 2.09732 2.15930 1.94235 1.83001 2.17092 1.89354 1.92065 1.96839 1.82805 2.83506 2.00123 1.78681 1.81753 1.82598 2.03999 1.82854 2.82581 1.90714 1.94614 1.90853 1.95344 1.84101 1.90432 1.93217 2.96767 3.14588 2.90807 2.90368 3.00363 3.09605 3.15436 2.90027 3.16851 3.11616 3.19966 3.46825 2.18424 -1.46275 -2.11422 0.52197 -0.96798 3.14119 0.95418 -1.21984 0.25595 2.16632 -1.73063 0.17974 1.96076 0.12424 -2.24845 2.19823 0.18522 -1.65129 -2.60660 1.71397 1.32125 -0.64136 -0.34366 -2.30627 -0.73525 1.24412 1.58976 -2.71405 -0.99918 -3.10842 0.82340 1.12618 -2.98832 -0.88081 -2.44665 -0.27796 1.82955 -1.58591 0.50260 -0.23813 1.91745 -1.53188 2.59309 0.54403 -1.55730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.000618 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.478268e-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 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 25 23 24 25 1.0228 1.029 1.0373 1.5253 1.5287 0.9988 1.6407 0.9921 0.9622 1.8886 1.8469 1.6997 1.4751 0.961 1.4632 0.9611 0.9722 0.9743 0.979 0.9724 0.9744 0.963 1.8258 1.419 1.3779 1.4609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 5 3 3 17 6 6 20 19 7 7 7 23 23 24 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 20 22 22 22 22 22 22 25 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 13 17 18 18 20 21 21 25 23 24 25 24 25 25 22 108.405 109.5082 104.1036 107.2846 101.2162 103.1829 125.3863 121.7235 94.5854 120.1643 123.7273 111.2881 104.8414 124.3972 108.4924 110.0415 112.7759 104.7364 162.4567 114.6731 102.3656 104.1331 104.5943 116.8851 104.7664 161.9149 109.2739 111.5031 109.3485 111.9262 105.4818 109.1091 110.7115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 11 5 1 5 1 1 11 5 1 2 3 4 6 8 17 2 3 4 6 8 11 16 13 19 7 16 11 16 13 19 7 5 4 3 7 5 2 5 4 3 7 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.0444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.244 166.6332 166.3876 172.0914 177.3647 180.7269 166.1656 181.5565 178.5445 183.3252 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 3 3 8 8 2 2 8 8 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 6 9 17 8 8 8 10 10 10 4 14 6 21 19 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 5 5 5 7 7 7 7 7 7 13 13 19 19 20 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 15 15 15 22 22 22 22 22 22 15 15 20 20 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 13 13 13 23 24 25 23 24 25 5 5 25 25 22 20 20 125.151 -83.7919 -121.1303 29.9269 -55.4542 179.9832 54.6812 -69.8815 14.6635 124.111 -99.1605 10.2869 112.3366 7.1253 -128.8294 125.9593 10.619 -94.5923 -149.3729 98.1916 75.7038 -36.7318 -19.7025 -132.1381 -42.1447 71.2593 91.0741 -155.5219 -57.2677 -178.091 47.1596 64.5221 -171.2183 -50.4703 -140.1734 -15.9138 104.8341 -90.8384 28.8155 -13.6297 109.8658 -87.7921 148.5759 31.171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0265601632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1689,1.9525,1.5875;.8958,1.4278,2.1066;.5136,2.111,.632;2.1371,-.1604,2.1184;2.2673,-.1511,-1.5186;1.5603,-.6393,-2.0142;-1.7988,.4765,1.146;-.6785,1.3646,1.4784;3.0219,-.0931,-2.1081;-2.6893,.8177,1.2531;1.9827,.6382,2.7008;1.8316,.3143,3.5909;2.1641,-1.3673,1.0461;1.2342,-1.6,.9351;2.4066,-.9989,.1795;.8691,2.1441,-.8434;1.4784,1.4106,-1.0686;.0354,1.8852,-1.2552;.2431,-1.3335,-2.7792;-.4749,-.7582,-2.4776;.0439,-2.1785,-2.3675;-1.6748,-.4125,-.0094;-.5618,-1.2396,.2155;-2.8106,-1.1506,-.2282;-1.399,.3566,-1.1942; 0.000000 1.035886 0.000000 1.028119 1.669539 0.000000 2.935928 2.015760 3.162970 0.000000 4.298378 4.185194 3.580139 3.639322 0.000000 4.650382 4.657882 3.957571 4.200085 0.991927 0.000000 2.499070 3.014715 2.878037 4.103935 4.901727 4.745057 0.000000 1.037091 1.696121 1.641510 3.265299 4.467238 4.607141 1.467769 0.000000 5.097233 4.959567 4.319478 4.318641 0.959375 1.563229 5.844075 5.355406 0.000000 3.093343 3.735404 3.509529 4.999871 5.760869 5.554855 0.959548 2.096005 6.689136 0.000000 2.501323 1.469010 2.933856 1.000346 4.301965 4.903244 4.091866 3.017226 4.973921 4.894422 0.000000 3.076004 2.078192 3.704147 1.576999 5.149110 5.692160 4.379934 3.444740 5.836216 5.114402 0.959208 0.000000 3.910869 3.247454 3.872249 1.614693 2.840288 3.203123 4.371992 3.966112 3.508289 5.326535 2.606311 3.068306 0.000000 3.765731 3.264153 3.792471 2.070746 3.030997 3.118892 3.681782 3.569604 3.837637 4.619487 2.947462 3.327918 0.965002 0.000000 3.962420 3.447523 3.668800 2.129582 1.903090 2.378685 4.560355 4.097670 2.536169 5.515490 3.035888 3.700392 0.972343 1.518811 0.000000 2.536978 3.035802 1.517929 3.961122 2.771066 3.097802 3.722437 2.897103 3.352523 4.337821 4.008600 4.892593 4.192503 4.161092 3.645415 0.000000 3.010540 3.228222 2.076867 3.613633 1.806526 2.259008 4.064138 3.337842 2.392495 4.807414 3.880558 4.799708 3.557848 3.624595 2.867901 0.979853 0.000000 2.846668 3.500176 1.959869 4.470204 3.032675 3.045447 3.333906 2.872854 3.682457 3.854244 4.582242 5.401769 4.517323 4.287347 3.999938 0.965245 1.530505 0.000000 5.465475 5.649941 4.855300 5.380509 2.661696 1.673923 4.780442 5.124030 3.116259 5.430019 6.078158 6.768828 4.280686 3.853450 3.680617 4.029067 3.461551 3.567345 0.000000 4.928245 5.260447 4.345009 5.320050 2.967809 2.090640 4.050643 4.494146 3.578676 4.615675 5.899605 6.580051 4.444277 3.908424 3.927016 3.591789 3.241094 2.956798 0.968192 0.000000 5.720387 5.809362 5.255213 5.345786 3.126361 2.189275 4.773845 5.278822 3.644785 5.436528 6.113928 6.701698 4.099496 3.557872 3.668937 4.657140 4.077533 4.213203 0.960773 1.516038 0.000000 3.397467 3.804249 3.401296 4.372838 4.229198 3.812685 1.463120 2.522761 5.154233 2.033767 4.671909 5.077966 4.094282 3.280946 4.127712 3.701856 3.793232 3.123587 3.492603 2.766081 3.410795 0.000000 3.550475 3.579938 3.543529 3.474141 3.492178 3.136065 2.311100 2.896596 4.422259 3.136091 4.022104 4.420023 2.852492 1.968054 2.978382 3.823399 3.582551 3.504897 3.102356 2.737111 2.814295 1.404825 0.000000 4.669433 5.082995 4.735872 5.564754 5.333743 4.749276 2.357911 3.712777 6.218577 2.466382 5.895304 6.187227 5.139887 4.232664 5.235340 4.977380 5.065747 4.286165 3.983193 3.266350 3.712349 1.372092 2.293887 0.000000 3.569754 4.160368 3.173459 4.872789 3.715391 3.228192 2.377165 2.945830 4.536703 2.804753 5.165841 5.773713 4.548192 3.910946 4.266972 2.909070 3.066939 2.097149 2.839852 1.934863 3.144054 1.439228 2.288200 2.279818 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.552,-1.6173,1.113;2.2457,-1.3769,.3822;1.3245,-.758,1.6295;2.7278,-.1438,-1.1378;.7752,2.5414,.3529;-.1949,2.5836,.1505;-.6533,-2.1384,.0591;.6625,-1.9132,.6694;1.0392,3.4285,.6052;-1.174,-2.8797,.3754;3.1787,-.8855,-.6405;3.4682,-1.5276,-1.2916;1.7793,.9832,-1.7992;.9322,.5354,-1.9139;1.5867,1.6542,-1.1223;.7738,.516,2.2441;.8937,1.2737,1.6345;-.1773,.3525,2.2233;-1.848,2.4878,-.0951;-2.0559,1.6509,.3451;-2.0226,2.3052,-1.0221;-1.4786,-.9801,-.2842;-.7455,-.1969,-1.1913;-2.6968,-1.3389,-.8036;-1.7048,-.1733,.886; 0.7445376 0.6032287 0.4841208 -24.64610 -24.64386 -24.62775 -19.18384 -19.16190 -19.15776 -19.15497 -19.15487 -19.14218 -19.13660 -6.85196 -1.19966 -1.15646 -1.14949 -1.09411 -1.05994 -1.05330 -1.04593 -1.03816 -1.02907 -1.02133 -0.60049 -0.58876 -0.58536 -0.57680 -0.57314 -0.56332 -0.56144 -0.55206 -0.52958 -0.50413 -0.49701 -0.46715 -0.46305 -0.44002 -0.42796 -0.42454 -0.41994 -0.41507 -0.41078 -0.39759 -0.38943 -0.38614 -0.36459 -0.36137 -0.35985 -0.35761 -0.35079 -0.34897 -0.33883 -0.33322 -0.02165 0.00167 0.01273 0.02384 0.03747 0.06170 0.06885 0.07785 0.08416 0.10179 0.11106 0.11545 0.12343 0.13056 0.13226 0.13853 0.13974 0.14746 0.15981 0.16898 0.17062 0.17582 0.17978 0.18507 0.20021 0.20564 0.21703 0.22356 0.22569 0.22781 0.22937 0.23360 0.24326 0.24978 0.25328 0.25869 0.26101 0.26615 0.28093 0.28974 0.29576 0.29937 0.30423 0.31234 0.31953 0.32613 0.33567 0.34511 0.35348 0.36721 0.37494 0.38101 0.40672 0.42017 0.42583 0.43426 0.44703 0.46405 0.46787 0.47368 0.48664 0.49830 0.50632 0.51228 0.51977 0.52228 0.53693 0.54589 0.56303 0.57095 0.57620 0.59219 0.60082 0.61586 0.61899 0.62663 0.64955 0.65500 0.68304 0.75821 0.90360 0.92150 0.93417 0.94800 0.95669 0.96705 0.97853 0.98160 0.98600 0.99506 0.99958 1.01103 1.02910 1.04205 1.04400 1.05865 1.06875 1.07590 1.07906 1.08438 1.10097 1.11908 1.17564 1.19823 1.21066 1.22760 1.25048 1.26632 1.28273 1.29478 1.30952 1.32618 1.34512 1.34922 1.36128 1.36693 1.37765 1.38434 1.38972 1.39721 1.41285 1.41770 1.43342 1.44157 1.45904 1.47206 1.48132 1.49881 1.50981 1.52215 1.52935 1.54978 1.55555 1.57774 1.58538 1.59537 1.61958 1.63945 1.64986 1.66471 1.67466 1.71537 1.73074 1.74276 1.75831 1.79076 1.82918 1.85681 1.86722 1.97785 1.99500 2.01010 2.02253 2.05332 2.05737 2.07291 2.11400 2.15226 2.17422 2.19210 2.21726 2.24230 2.26565 2.27836 2.30105 2.33210 2.37302 2.39986 2.40899 2.42775 2.51141 2.53390 2.60080 2.61403 2.62781 2.65216 2.67334 2.68485 2.71900 2.74803 2.77691 2.80966 2.83159 2.88392 3.04424 3.08699 3.09265 3.09975 3.10802 3.11466 3.12165 3.13053 3.15181 3.15534 3.18013 3.19770 3.23208 3.26689 3.27874 3.28916 3.30947 3.32510 3.34030 3.35107 3.49724 3.55295 3.63066 3.65115 3.67164 3.72295 3.74018 3.78283 3.80331 3.80723 3.82373 3.83616 3.85176 3.85339 3.87025 3.87596 3.88299 3.88704 3.89715 3.90058 3.91818 3.93740 3.95774 3.98722 4.10851 4.25197 4.26649 4.38860 4.66597 4.69725 4.94486 4.95645 4.98774 5.00338 5.01241 5.02244 5.11399 5.25322 5.34244 5.38935 5.39703 5.42029 5.45867 5.54822 5.58987 5.62891 5.65303 5.65472 5.68024 5.75303 5.82199 6.32603 6.35848 6.39428 6.42998 6.43897 6.44822 6.52656 6.60843 6.66709 14.58145 49.84778 49.87594 49.89366 49.90039 49.91992 49.92483 49.94572 66.84717 66.85333 66.85771 1-A. 2.6195 0.7358 0.1884 2.7274 -75.3106 -54.4074 -71.8439 -3.1061 -4.6110 0.3209 -8.1233 12.7799 -4.6566 -3.1061 -4.6110 0.3209 17.1345 5.9172 -10.2745 17.4133 -6.3249 -10.1439 -10.2203 -3.0434 4.2403 28.7995 -1390.7052 -846.4918 -615.5685 -70.0435 -50.0604 104.6597 11.1982 -15.5484 9.0529 -365.1600 -308.9876 -258.5166 23.2079 -5.2735 -38.6561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1801,1.9875,1.6165;.8833,1.4877,2.1659;.5365,2.0997,.6577;2.0663,-.1569,2.15;2.4221,-.1041,-1.6101;1.7412,-.6124,-2.122;-1.7828,.5036,1.1439;-.661,1.3907,1.5053;3.2179,-.0685,-2.1498;-2.6842,.7485,1.3698;2.005,.637,2.7529;2.0348,.3311,3.6636;1.9369,-1.2511,.9343;1.0005,-1.4412,.7555;2.2882,-.9186,.0886;.8107,2.0497,-.8453;1.5178,1.427,-1.1113;-.0035,1.6467,-1.1923;.3214,-1.3271,-2.7242;-.4021,-.8287,-2.3028;.16,-2.2453,-2.4829;-1.752,-.426,.0144;-.7587,-1.4124,.2465;-2.9903,-.9863,-.2124;-1.3218,.2856,-1.1866; 0.000000 1.022794 0.000000 1.028997 1.664190 0.000000 2.905273 2.025937 3.107963 0.000000 4.451049 4.377188 3.681725 3.777210 0.000000 4.813817 4.851070 4.066170 4.308512 0.992053 0.000000 2.505606 3.020074 2.857023 4.032878 5.063086 4.932565 0.000000 1.037316 1.682477 1.629435 3.201403 4.630949 4.789636 1.475065 0.000000 5.257430 5.147619 4.446760 4.452228 0.962248 1.573959 6.015240 5.525905 0.000000 3.130486 3.729202 3.564415 4.898528 5.973322 5.799020 0.960979 2.126931 6.920256 0.000000 2.538797 1.525288 2.947208 0.998750 4.445085 5.039411 4.117525 3.038466 5.099592 4.890167 0.000000 3.220872 2.215104 3.795824 1.590675 5.305765 5.869426 4.577412 3.612257 5.946060 5.263507 0.961143 0.000000 3.747010 3.182448 3.642197 1.640705 2.832841 3.128500 4.118158 3.748921 3.542804 5.053962 2.622366 3.156285 0.000000 3.629051 3.252919 3.572476 2.174922 3.066707 3.084715 3.417537 3.367828 3.904114 4.329956 3.052508 3.559282 0.972173 0.000000 3.901789 3.475545 3.535927 2.208785 1.888629 2.297819 4.439555 4.004759 2.568583 5.398660 3.098167 3.795625 0.974263 1.541482 0.000000 2.542079 3.064136 1.528688 3.926552 2.796507 3.095598 3.615731 2.850589 3.461726 4.337493 4.045968 4.978240 3.915508 3.845138 3.444797 0.000000 3.089374 3.338623 2.131854 3.666837 1.846883 2.287106 4.102706 3.405159 2.491151 4.926700 3.974143 4.926276 3.395994 3.461092 2.745105 0.979000 0.000000 2.835330 3.476959 1.979702 4.325252 3.020489 3.001980 3.151233 2.788363 3.773116 3.815364 4.540732 5.428184 4.084723 3.786375 3.670644 0.972443 1.539158 0.000000 5.463295 5.670245 4.819337 5.307685 2.673914 1.699711 4.768786 5.122508 3.209901 5.486560 6.057274 6.818310 4.000035 3.547110 3.456445 3.895132 3.408472 3.360884 0.000000 4.861147 5.194956 4.268592 5.135374 2.996838 2.161722 3.944803 4.415276 3.702114 4.602576 5.788175 6.548460 4.016058 3.419873 3.600700 3.446751 3.192760 2.742184 0.974377 0.000000 5.892530 6.005845 5.374397 5.427669 3.234826 2.301496 4.948201 5.458975 3.768359 5.647593 6.255061 6.923372 3.977891 3.440944 3.592004 4.642445 4.148624 4.103668 0.963042 1.534665 0.000000 3.482075 3.903375 3.468459 4.383278 4.490682 4.098998 1.463202 2.591052 5.432529 2.021246 4.769157 5.313222 3.890441 3.025878 4.070885 3.665514 3.923352 2.968117 3.551215 2.711870 3.633479 0.000000 3.783796 3.845860 3.765761 3.630462 3.908453 3.535427 2.350563 3.074289 4.833405 3.104614 4.256758 4.745543 2.786656 1.831509 3.090713 3.954885 3.884342 3.463860 3.162112 2.639529 2.997902 1.418982 0.000000 4.715937 5.175168 4.766403 5.642614 5.659177 5.116010 2.348999 3.745193 6.567972 2.367869 6.031754 6.481658 5.065895 4.131617 5.287600 4.905658 5.191817 4.100469 4.170461 3.330715 4.082211 1.377948 2.317866 0.000000 3.606865 4.188916 3.185184 4.775809 3.787894 3.326167 2.385680 2.984016 4.654281 2.933535 5.168290 5.898640 4.180845 3.485196 4.013603 2.788516 3.061297 1.894835 2.768603 1.825791 3.206508 1.460863 2.292226 2.313189 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.494,-1.7258,1.1312;2.1827,-1.617,.3828;1.3574,-.8112,1.5824;2.6402,-.4777,-1.2287;1.1314,2.6312,.2963;.1697,2.7882,.1103;-.7993,-2.0478,.1745;.5674,-1.9458,.72;1.534,3.4889,.4637;-1.3541,-2.7995,.3994;3.1249,-1.2035,-.7431;3.4955,-1.8091,-1.3909;1.6109,.7012,-1.7212;.6982,.3662,-1.7254;1.5924,1.4633,-1.1146;.8406,.5258,2.1138;1.1008,1.3052,1.5815;-.1183,.4501,1.9709;-1.5048,2.6573,-.1507;-1.7415,1.7827,.2077;-1.8025,2.6361,-1.0663;-1.6052,-.8918,-.2195;-.9813,-.2366,-1.3127;-2.9021,-1.2557,-.5099;-1.6143,.0848,.8669; 0.7353876 0.6087223 0.4705223 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.54D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 1.03059687e+00 2.89502519e-01 7.41151100e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001068529 0.001420774 0.000440586 -0.002019866 0.001769948 -0.001291458 -0.000024655 0.000027930 0.001944383 0.000499844 -0.001185720 0.000273995 0.000207088 0.001286801 0.004101394 -0.000587027 -0.001109895 -0.001971596 0.000126762 0.002581555 0.002367547 -0.000211118 -0.000908288 -0.000469517 0.002936051 0.000074325 -0.002132084 -0.001974660 -0.000426995 -0.000258480 0.001030149 0.000894478 0.000472991 0.000897448 -0.000734118 0.003408805 0.002468422 0.000409588 0.001693830 -0.005248686 -0.001241510 -0.001486664 0.000598303 0.000622680 -0.003326593 0.001399808 0.001632485 0.000648592 0.001289274 -0.001029877 -0.000861833 -0.003982833 -0.001682365 -0.002115682 0.002580501 0.000807963 -0.001035965 -0.004063649 0.002851935 0.001932881 -0.000962665 -0.003573006 0.000832549 -0.002801308 0.001462380 0.002993235 0.009697251 -0.005410998 0.000740476 -0.007470131 -0.003434328 0.000003487 0.004547168 0.004894257 -0.006904880 0.009697251 0.002646426 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032924646341 -860.032926130123 -0.000001483782 -860.032926104043 0.000000026080 -860.032926169033 -0.000000064990 -860.032926169532 -0.000000000499 -860.032926169640 -0.000000000108 -860.032926169661 -0.000000000021 -860.032926170 7 8.574108264209e+02 -3.680216378164e+03 1.142763227623e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12486S Mon Apr 24 22:18:51 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.688294 0.510191 0.435726 0.410787 -0.780253 0.429547 -0.794616 0.480964 0.305466 0.296665 -0.694437 0.282100 -0.544458 0.277423 0.327978 -0.579832 0.378957 0.271643 -0.527485 0.281920 0.256447 0.955930 -0.469918 -0.345738 -0.476713 -0.00000 -24.65321 -24.64705 -24.63429 -19.19277 -19.16062 -19.15383 -19.15136 -19.15046 -19.14181 -19.13418 -6.86142 -1.20110 -1.15858 -1.15519 -1.10046 -1.05487 -1.04564 -1.04016 -1.03412 -1.02569 -1.01989 -0.60736 -0.59284 -0.58850 -0.57762 -0.57026 -0.56095 -0.55862 -0.54924 -0.52834 -0.50483 -0.49920 -0.46733 -0.46020 -0.43857 -0.43230 -0.42414 -0.42048 -0.41407 -0.40877 -0.39389 -0.39329 -0.38913 -0.36995 -0.36482 -0.35653 -0.35460 -0.34854 -0.34515 -0.33866 -0.33257 -0.01916 0.00156 0.01520 0.02535 0.04048 0.06175 0.06907 0.08162 0.08658 0.09897 0.11220 0.11458 0.12174 0.13249 0.13593 0.13850 0.14027 0.14444 0.16022 0.16938 0.17282 0.17956 0.18280 0.18746 0.20530 0.20752 0.21873 0.22103 0.22660 0.23044 0.23241 0.23418 0.24263 0.24752 0.25339 0.25617 0.25850 0.26914 0.27844 0.28759 0.28912 0.29443 0.30716 0.30819 0.31550 0.31863 0.32844 0.33969 0.34508 0.36338 0.36535 0.37292 0.39296 0.41374 0.42507 0.43784 0.43894 0.45456 0.46403 0.47626 0.48308 0.49462 0.51019 0.51785 0.52811 0.53136 0.53920 0.54241 0.56272 0.57082 0.58730 0.59385 0.59999 0.60685 0.62773 0.64585 0.64953 0.65633 0.67454 0.75712 0.90939 0.92218 0.93713 0.94779 0.95853 0.96226 0.97144 0.97693 0.98372 0.99426 1.00019 1.01544 1.03537 1.04512 1.05197 1.05959 1.06522 1.07760 1.08262 1.08775 1.09766 1.11829 1.17509 1.19648 1.22898 1.24160 1.25348 1.27066 1.27242 1.30218 1.31206 1.33716 1.33960 1.34754 1.35342 1.35955 1.37478 1.38881 1.39127 1.39544 1.40349 1.41131 1.42309 1.44327 1.45211 1.47166 1.47634 1.48903 1.49445 1.50774 1.52383 1.53487 1.55275 1.56650 1.57962 1.58514 1.59766 1.62442 1.64296 1.66309 1.68626 1.70229 1.73746 1.74812 1.76167 1.78546 1.82227 1.84338 1.87214 1.96723 2.00405 2.01204 2.03835 2.04935 2.07261 2.07712 2.13415 2.14794 2.17523 2.20442 2.23881 2.25293 2.26276 2.29525 2.29864 2.33132 2.36218 2.37339 2.40940 2.43180 2.47462 2.50525 2.52533 2.58790 2.60281 2.64286 2.67113 2.70127 2.71498 2.73500 2.74984 2.78748 2.83247 2.87900 3.04943 3.06930 3.08488 3.10448 3.10874 3.11565 3.12112 3.13786 3.14447 3.15603 3.16820 3.20678 3.23195 3.25269 3.27324 3.28879 3.30285 3.31905 3.34064 3.35751 3.49014 3.56699 3.64919 3.66777 3.67150 3.71902 3.75015 3.78312 3.80297 3.80630 3.81584 3.82614 3.84416 3.85260 3.86525 3.87856 3.87987 3.88472 3.89234 3.90182 3.92305 3.93957 3.94462 3.98264 4.09183 4.22813 4.23598 4.36569 4.64409 4.67631 4.93773 4.95910 4.98099 4.99431 5.00229 5.02535 5.09325 5.24026 5.33073 5.37467 5.39155 5.40225 5.46151 5.54116 5.60739 5.62860 5.64140 5.65037 5.70107 5.72195 5.78259 6.32132 6.33614 6.38151 6.41812 6.44277 6.46016 6.54491 6.62075 6.67682 14.54713 49.83984 49.86996 49.88848 49.89822 49.91741 49.93406 49.93529 66.84284 66.84850 66.85145 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.629667 0.480273 0.420177 0.394683 -0.770571 0.413113 -0.826767 0.491588 0.315855 0.316193 -0.688572 0.289229 -0.572055 0.272710 0.337554 -0.585829 0.374635 0.276420 -0.563797 0.286304 0.267534 0.964938 -0.444295 -0.345849 -0.473804 -0.00000 1.26331382e+00 2.29895308e-01 -1.17361174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2110 0.5843 -0.2983 3.2774 -73.4523 -51.2865 -73.0180 -1.5967 -3.4800 -0.4720 -7.5334 14.6324 -7.0991 -1.5967 -3.4800 -0.4720 28.6786 9.1566 -10.8184 21.1272 -0.6349 -12.4290 -6.9799 -2.9729 -5.8007 29.1300 -1380.1484 -875.0573 -589.1764 -72.2060 -53.3210 112.2779 -0.8842 -15.1573 8.1188 -328.8956 -291.5022 -253.3605 26.1456 -4.5938 -34.8517 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0329262 2.809E-9 1.675E-5 -0.9904,-5.101432,6.091832,-4.6000796,-5.7322197,3.3072058 C01 [X(B1F3H14O7)] 1.1774213 0.2166056 0.4789035 -0.000016889 -0.000003693 0.000008644 -0.000017801 0.000012325 0.000002834 0.000019832 -0.000004317 -0.000020861 0.000005018 -0.000016005 -0.000003166 -0.000011925 -0.000051381 -0.000009372 0.000014748 0.000010191 -0.000006851 -0.000020835 -0.000002375 0.000010071 0.000019371 0.000008405 0.000005557 -0.000000553 0.000015123 0.000001602 0.000007233 0.000002800 0.000009717 0.000021017 0.000002560 -0.000014103 -0.000009805 -0.000000050 0.000003386 -0.000033726 -0.000002031 -0.000013926 -0.000003906 -0.000000312 0.000002473 0.000039802 0.000019741 0.000008698 -0.000010704 -0.000003115 -0.000004918 -0.000002465 0.000009173 0.000019874 -0.000002340 0.000005646 0.000001116 -0.000014005 0.000029245 0.000034542 0.000006246 -0.000024543 -0.000032067 0.000004439 -0.000000801 -0.000004864 -0.000006385 0.000013608 -0.000053025 0.000022336 -0.000014927 0.000013256 0.000006651 0.000003343 0.000005611 -0.000015355 -0.000008610 0.000035773 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1801,1.9875,1.6165;.8833,1.4877,2.1659;.5365,2.0997,.6577;2.0663,-.1569,2.15;2.4221,-.1041,-1.6101;1.7412,-.6124,-2.122;-1.7828,.5036,1.1439;-.661,1.3907,1.5053;3.2179,-.0685,-2.1498;-2.6842,.7485,1.3698;2.005,.637,2.7529;2.0348,.3311,3.6636;1.9369,-1.2511,.9343;1.0005,-1.4412,.7555;2.2882,-.9186,.0886;.8107,2.0497,-.8453;1.5178,1.427,-1.1113;-.0035,1.6467,-1.1923;.3214,-1.3271,-2.7242;-.4021,-.8287,-2.3028;.16,-2.2453,-2.4829;-1.752,-.426,.0144;-.7587,-1.4124,.2465;-2.9903,-.9863,-.2124;-1.3218,.2856,-1.1866; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF27 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1801,1.9875,1.6165;.8833,1.4877,2.1659;.5365,2.0997,.6577;2.0663,-.1569,2.15;2.4221,-.1041,-1.6101;1.7412,-.6124,-2.122;-1.7828,.5036,1.1439;-.661,1.3907,1.5053;3.2179,-.0685,-2.1498;-2.6842,.7485,1.3698;2.005,.637,2.7529;2.0348,.3311,3.6636;1.9369,-1.2511,.9343;1.0005,-1.4412,.7555;2.2882,-.9186,.0886;.8107,2.0497,-.8453;1.5178,1.427,-1.1113;-.0035,1.6467,-1.1923;.3214,-1.3271,-2.7242;-.4021,-.8287,-2.3028;.16,-2.2453,-2.4829;-1.752,-.426,.0144;-.7587,-1.4124,.2465;-2.9903,-.9863,-.2124;-1.3218,.2856,-1.1866; Optimization 7H2O-BF3/ CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF27/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 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 25 23 24 25 1.0228 1.029 1.0373 1.5253 1.5287 0.9988 1.6407 0.9921 0.9622 1.8886 1.8469 1.6997 1.4751 0.961 1.4632 0.9611 0.9722 0.9743 0.979 0.9724 0.9744 0.963 1.8258 1.419 1.3779 1.4609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 5 3 3 17 6 6 20 19 7 7 7 23 23 24 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 20 22 22 22 22 22 22 25 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 13 17 18 18 20 21 21 25 23 24 25 24 25 25 22 108.405 109.5082 104.1036 107.2846 101.2162 103.1829 125.3863 121.7235 94.5854 120.1643 123.7273 111.2881 104.8414 124.3972 108.4924 110.0415 112.7759 104.7364 162.4567 114.6731 102.3656 104.1331 104.5943 116.8851 104.7664 161.9149 109.2739 111.5031 109.3485 111.9262 105.4818 109.1091 110.7115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 11 5 1 5 1 1 11 5 1 5 2 3 4 6 8 17 2 3 4 6 8 17 11 16 13 19 7 16 11 16 13 19 7 16 5 4 3 7 5 2 5 4 3 7 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.0444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.244 166.6332 166.3876 172.0914 177.3647 180.7269 166.1656 181.5565 178.5445 183.3252 198.7144 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 D45 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 6 9 17 8 8 8 10 10 10 4 14 6 21 19 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 5 5 5 7 7 7 7 7 7 13 13 19 19 20 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 15 15 15 22 22 22 22 22 22 15 15 20 20 25 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 13 13 13 23 24 25 23 24 25 5 5 25 25 22 20 20 20 125.151 -83.7919 -121.1303 29.9269 -55.4542 179.9832 54.6812 -69.8815 14.6635 124.111 -99.1605 10.2869 112.3366 7.1253 -128.8294 125.9593 10.619 -94.5923 -149.3729 98.1916 75.7038 -36.7318 -19.7025 -132.1381 -42.1447 71.2593 91.0741 -155.5219 -57.2677 -178.091 47.1596 64.5221 -171.2183 -50.4703 -140.1734 -15.9138 104.8341 -90.8384 28.8155 -13.6297 109.8658 -87.7921 148.5759 31.171 -89.2288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00042 0.00079 0.00124 0.00191 0.00209 0.00370 0.00441 0.00474 0.00538 0.00610 0.00691 0.00794 0.00827 0.00991 0.01164 0.01181 0.01261 0.01345 0.01508 0.01646 0.01835 0.01872 0.01961 0.02079 0.02121 0.02313 0.02536 0.02694 0.03078 0.03138 0.03523 0.03692 0.04036 0.04369 0.04742 0.05271 0.05488 0.05861 0.06107 0.06482 0.07234 0.07979 0.08647 0.08796 0.09850 0.10223 0.13569 0.14829 0.17522 0.22470 0.26504 0.28244 0.30009 0.33510 0.34615 0.37326 0.40041 0.40901 0.44401 0.46498 0.48674 0.49172 0.49509 0.49659 0.53723 0.53954 0.54295 0.54336 Angle between quadratic step and forces= 68.52 degrees. 1 2 3 0.00102317 0.00000186 0.00000000 0.00000335 0.00000060 0.00000060 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 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 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 D45 1.93280 1.94452 1.96024 2.88238 2.88880 1.88736 3.10048 1.87471 1.81838 3.56899 3.49010 3.21199 2.78747 1.81599 2.76505 1.81630 1.83714 1.84109 1.85004 1.83765 1.84131 1.81988 3.45025 2.68149 2.60394 2.76063 1.89202 1.91128 1.81695 1.87247 1.76656 1.80088 2.18840 2.12448 1.65083 2.09726 2.15945 1.94234 1.82983 2.17114 1.89355 1.92059 1.96831 1.82799 2.83540 2.00142 1.78662 1.81747 1.82551 2.04003 1.82852 2.82595 1.90719 1.94610 1.90849 1.95348 1.84100 1.90431 1.93228 2.96783 3.14585 2.90830 2.90401 3.00356 3.09560 3.15428 2.90014 3.16876 3.11619 3.19963 3.46822 2.18430 -1.46244 -2.11412 0.52232 -0.96786 3.14130 0.95437 -1.21966 0.25593 2.16614 -1.73068 0.17954 1.96064 0.12436 -2.24850 2.19841 0.18534 -1.65095 -2.60705 1.71377 1.32128 -0.64109 -0.34387 -2.30624 -0.73556 1.24371 1.58954 -2.71437 -0.99951 -3.10827 0.82309 1.12612 -2.98832 -0.88087 -2.44649 -0.27775 1.82970 -1.58543 0.50292 -0.23788 1.91752 -1.53226 2.59314 0.54404 -1.55734 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00003 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00018 -0.00015 0.00032 -0.00064 0.00008 -0.00042 -0.00009 -0.00001 0.00022 0.00070 0.00016 0.00050 -0.00002 0.00007 0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00010 -0.00002 0.00123 0.00015 -0.00001 -0.00024 -0.00013 -0.00024 0.00000 0.00015 0.00137 -0.00080 0.00152 -0.00138 -0.00081 0.00012 -0.00015 0.00016 -0.00011 -0.00132 -0.00018 0.00025 0.00012 0.00028 -0.00186 -0.00023 0.00008 0.00015 0.00152 0.00022 0.00021 -0.00086 -0.00009 0.00001 0.00004 -0.00004 0.00002 0.00007 0.00027 -0.00011 0.00011 0.00011 -0.00037 -0.00016 0.00108 0.00014 0.00015 -0.00025 0.00002 -0.00017 -0.00040 -0.00099 -0.00051 -0.00128 -0.00079 0.00064 0.00217 0.00045 0.00198 -0.00031 -0.00014 -0.00005 0.00013 0.00102 0.00074 -0.00050 -0.00078 -0.00025 -0.00053 0.00165 0.00036 -0.00142 -0.00271 -0.00060 -0.00190 0.00096 0.00152 -0.00091 -0.00034 0.00291 0.00042 0.00209 0.00010 -0.00002 0.00009 0.00044 0.00032 0.00044 -0.00303 -0.00249 0.00273 0.00382 -0.00182 0.00025 0.00032 0.00032 -0.00001 0.00018 -0.00015 0.00032 -0.00064 0.00008 -0.00042 -0.00009 -0.00001 0.00022 0.00070 0.00016 0.00050 -0.00002 0.00007 0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00010 -0.00002 0.00123 0.00015 -0.00001 -0.00024 -0.00013 -0.00024 0.00000 0.00014 0.00137 -0.00080 0.00152 -0.00138 -0.00081 0.00012 -0.00015 0.00016 -0.00011 -0.00132 -0.00018 0.00025 0.00012 0.00028 -0.00186 -0.00023 0.00008 0.00015 0.00152 0.00022 0.00021 -0.00086 -0.00009 0.00001 0.00004 -0.00004 0.00002 0.00007 0.00027 -0.00011 0.00011 0.00011 -0.00037 -0.00016 0.00108 0.00014 0.00015 -0.00025 0.00002 -0.00017 -0.00040 -0.00099 -0.00051 -0.00128 -0.00079 0.00064 0.00217 0.00045 0.00198 -0.00031 -0.00014 -0.00005 0.00013 0.00102 0.00074 -0.00050 -0.00078 -0.00025 -0.00053 0.00165 0.00036 -0.00142 -0.00271 -0.00060 -0.00190 0.00096 0.00152 -0.00091 -0.00034 0.00291 0.00042 0.00209 0.00010 -0.00002 0.00009 0.00044 0.00032 0.00044 -0.00303 -0.00249 0.00273 0.00382 -0.00182 0.00025 0.00032 0.00032 1.93279 1.94470 1.96009 2.88270 2.88817 1.88744 3.10007 1.87462 1.81838 3.56921 3.49080 3.21215 2.78796 1.81597 2.76512 1.81632 1.83717 1.84106 1.85002 1.83766 1.84121 1.81987 3.45147 2.68164 2.60393 2.76039 1.89189 1.91104 1.81695 1.87261 1.76792 1.80008 2.18992 2.12309 1.65002 2.09738 2.15930 1.94250 1.82971 2.16982 1.89337 1.92083 1.96843 1.82827 2.83354 2.00119 1.78670 1.81761 1.82704 2.04025 1.82872 2.82509 1.90710 1.94610 1.90853 1.95344 1.84103 1.90438 1.93255 2.96772 3.14596 2.90841 2.90364 3.00340 3.09668 3.15442 2.90029 3.16851 3.11621 3.19946 3.46782 2.18330 -1.46295 -2.11540 0.52153 -0.96721 -3.13971 0.95482 -1.21768 0.25562 2.16601 -1.73072 0.17967 1.96167 0.12510 -2.24899 2.19763 0.18509 -1.65147 -2.60540 1.71412 1.31986 -0.64380 -0.34448 -2.30814 -0.73461 1.24523 1.58863 -2.71471 -0.99660 -3.10786 0.82518 1.12622 -2.98835 -0.88078 -2.44605 -0.27743 1.83014 -1.58846 0.50044 -0.23515 1.92134 -1.53408 2.59339 0.54436 -1.55701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.005170 0.001023 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.971115e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.0359344902 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0265365396 0.000000 1.022794 0.000000 1.028997 1.664190 0.000000 2.905273 2.025937 3.107963 0.000000 4.451049 4.377188 3.681725 3.777210 0.000000 4.813817 4.851070 4.066170 4.308512 0.992053 0.000000 2.505606 3.020074 2.857023 4.032878 5.063086 4.932565 0.000000 1.037316 1.682477 1.629435 3.201403 4.630949 4.789636 1.475065 0.000000 5.257430 5.147619 4.446760 4.452228 0.962248 1.573959 6.015240 5.525905 0.000000 3.130486 3.729202 3.564415 4.898528 5.973322 5.799020 0.960979 2.126931 6.920256 0.000000 2.538797 1.525288 2.947208 0.998750 4.445085 5.039411 4.117525 3.038466 5.099592 4.890167 0.000000 3.220872 2.215104 3.795824 1.590675 5.305765 5.869426 4.577412 3.612257 5.946060 5.263507 0.961143 0.000000 3.747010 3.182448 3.642197 1.640705 2.832841 3.128500 4.118158 3.748921 3.542804 5.053962 2.622366 3.156285 0.000000 3.629051 3.252919 3.572476 2.174922 3.066707 3.084715 3.417537 3.367828 3.904114 4.329956 3.052508 3.559282 0.972173 0.000000 3.901789 3.475545 3.535927 2.208785 1.888629 2.297819 4.439555 4.004759 2.568583 5.398660 3.098167 3.795625 0.974263 1.541482 0.000000 2.542079 3.064136 1.528688 3.926552 2.796507 3.095598 3.615731 2.850589 3.461726 4.337493 4.045968 4.978240 3.915508 3.845138 3.444797 0.000000 3.089374 3.338623 2.131854 3.666837 1.846883 2.287106 4.102706 3.405159 2.491151 4.926700 3.974143 4.926276 3.395994 3.461092 2.745105 0.979000 0.000000 2.835330 3.476959 1.979702 4.325252 3.020489 3.001980 3.151233 2.788363 3.773116 3.815364 4.540732 5.428184 4.084723 3.786375 3.670644 0.972443 1.539158 0.000000 5.463295 5.670245 4.819337 5.307685 2.673914 1.699711 4.768786 5.122508 3.209901 5.486560 6.057274 6.818310 4.000035 3.547110 3.456445 3.895132 3.408472 3.360884 0.000000 4.861147 5.194956 4.268592 5.135374 2.996838 2.161722 3.944803 4.415276 3.702114 4.602576 5.788175 6.548460 4.016058 3.419873 3.600700 3.446751 3.192760 2.742184 0.974377 0.000000 5.892530 6.005845 5.374397 5.427669 3.234826 2.301496 4.948201 5.458975 3.768359 5.647593 6.255061 6.923372 3.977891 3.440944 3.592004 4.642445 4.148624 4.103668 0.963042 1.534665 0.000000 3.482075 3.903375 3.468459 4.383278 4.490682 4.098998 1.463202 2.591052 5.432529 2.021246 4.769157 5.313222 3.890441 3.025878 4.070885 3.665514 3.923352 2.968117 3.551215 2.711870 3.633479 0.000000 3.783796 3.845860 3.765761 3.630462 3.908453 3.535427 2.350563 3.074289 4.833405 3.104614 4.256758 4.745543 2.786656 1.831509 3.090713 3.954885 3.884342 3.463860 3.162112 2.639529 2.997902 1.418982 0.000000 4.715937 5.175168 4.766403 5.642614 5.659177 5.116010 2.348999 3.745193 6.567972 2.367869 6.031754 6.481658 5.065895 4.131617 5.287600 4.905658 5.191817 4.100469 4.170461 3.330715 4.082211 1.377948 2.317866 0.000000 3.606865 4.188916 3.185184 4.775809 3.787894 3.326167 2.385680 2.984016 4.654281 2.933535 5.168290 5.898640 4.180845 3.485196 4.013603 2.788516 3.061297 1.894835 2.768603 1.825791 3.206508 1.460863 2.292226 2.313189 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.494,-1.7258,1.1312;2.1827,-1.617,.3828;1.3574,-.8112,1.5824;2.6402,-.4777,-1.2287;1.1314,2.6312,.2963;.1697,2.7882,.1103;-.7993,-2.0478,.1745;.5674,-1.9458,.72;1.534,3.4889,.4637;-1.3541,-2.7995,.3994;3.1249,-1.2035,-.7431;3.4955,-1.8091,-1.3909;1.6109,.7012,-1.7212;.6982,.3662,-1.7254;1.5924,1.4633,-1.1146;.8406,.5258,2.1138;1.1008,1.3052,1.5815;-.1183,.4501,1.9709;-1.5048,2.6573,-.1507;-1.7415,1.7827,.2077;-1.8025,2.6361,-1.0663;-1.6052,-.8918,-.2195;-.9813,-.2366,-1.3127;-2.9021,-1.2557,-.5099;-1.6143,.0848,.8669; 0.7353876 0.6087223 0.4705223 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.54D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032926169634 -860.032926170 1 8.574108217848e+02 -3.680216379384e+03 1.142763233479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.56D+01 1.08D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.55D+00 1.97D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.64D-02 2.11D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.96D-04 1.13D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 3.34D-07 4.22D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.56D-10 1.83D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.07D-13 6.44D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.05D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.361 -0.190 77.984 -0.253 -0.047 68.415 91.748 1.372 90.625 0.013 0.096 84.308 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3918.800S Mon Apr 24 22:27:02 2023 -24.65321 -24.64705 -24.63429 -19.19277 -19.16062 -19.15383 -19.15136 -19.15046 -19.14181 -19.13418 -6.86142 -1.20110 -1.15858 -1.15519 -1.10046 -1.05487 -1.04564 -1.04016 -1.03412 -1.02569 -1.01989 -0.60736 -0.59284 -0.58850 -0.57762 -0.57026 -0.56095 -0.55862 -0.54924 -0.52834 -0.50483 -0.49920 -0.46733 -0.46020 -0.43857 -0.43230 -0.42414 -0.42048 -0.41407 -0.40877 -0.39389 -0.39329 -0.38913 -0.36995 -0.36482 -0.35653 -0.35460 -0.34854 -0.34515 -0.33866 -0.33257 -0.01916 0.00156 0.01520 0.02535 0.04048 0.06175 0.06907 0.08162 0.08658 0.09897 0.11220 0.11458 0.12174 0.13249 0.13593 0.13850 0.14027 0.14444 0.16022 0.16938 0.17282 0.17956 0.18280 0.18746 0.20530 0.20752 0.21873 0.22103 0.22660 0.23044 0.23241 0.23418 0.24263 0.24752 0.25339 0.25617 0.25850 0.26914 0.27844 0.28759 0.28912 0.29443 0.30716 0.30819 0.31550 0.31863 0.32844 0.33969 0.34508 0.36338 0.36535 0.37292 0.39296 0.41374 0.42507 0.43784 0.43894 0.45456 0.46403 0.47626 0.48308 0.49462 0.51019 0.51785 0.52811 0.53136 0.53920 0.54241 0.56272 0.57082 0.58730 0.59385 0.59999 0.60685 0.62773 0.64585 0.64953 0.65633 0.67454 0.75712 0.90939 0.92218 0.93713 0.94779 0.95853 0.96226 0.97144 0.97693 0.98372 0.99426 1.00019 1.01544 1.03537 1.04512 1.05197 1.05959 1.06522 1.07760 1.08262 1.08775 1.09766 1.11829 1.17509 1.19648 1.22898 1.24160 1.25348 1.27066 1.27242 1.30218 1.31206 1.33716 1.33960 1.34754 1.35342 1.35955 1.37478 1.38881 1.39127 1.39544 1.40349 1.41131 1.42309 1.44327 1.45211 1.47166 1.47634 1.48903 1.49445 1.50774 1.52383 1.53487 1.55275 1.56650 1.57962 1.58514 1.59766 1.62442 1.64296 1.66309 1.68626 1.70229 1.73746 1.74812 1.76167 1.78546 1.82227 1.84338 1.87214 1.96723 2.00405 2.01204 2.03835 2.04935 2.07261 2.07712 2.13415 2.14794 2.17523 2.20442 2.23881 2.25293 2.26276 2.29525 2.29864 2.33132 2.36218 2.37339 2.40940 2.43180 2.47462 2.50525 2.52533 2.58790 2.60281 2.64286 2.67113 2.70127 2.71498 2.73500 2.74984 2.78748 2.83247 2.87900 3.04943 3.06930 3.08488 3.10448 3.10874 3.11565 3.12112 3.13786 3.14447 3.15603 3.16820 3.20678 3.23195 3.25269 3.27324 3.28879 3.30285 3.31905 3.34064 3.35751 3.49014 3.56699 3.64919 3.66777 3.67150 3.71902 3.75015 3.78312 3.80297 3.80630 3.81584 3.82614 3.84416 3.85260 3.86525 3.87856 3.87987 3.88472 3.89234 3.90182 3.92305 3.93957 3.94462 3.98264 4.09183 4.22813 4.23598 4.36569 4.64409 4.67631 4.93773 4.95910 4.98099 4.99431 5.00229 5.02535 5.09325 5.24026 5.33073 5.37467 5.39155 5.40225 5.46151 5.54116 5.60739 5.62860 5.64140 5.65037 5.70107 5.72195 5.78259 6.32132 6.33614 6.38151 6.41812 6.44277 6.46016 6.54491 6.62075 6.67682 14.54713 49.83984 49.86996 49.88848 49.89822 49.91741 49.93406 49.93529 66.84284 66.84850 66.85145 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.629666 0.480273 0.420177 0.394683 -0.770571 0.413113 -0.826767 0.491588 0.315855 0.316192 -0.688572 0.289228 -0.572055 0.272710 0.337554 -0.585829 0.374635 0.276420 -0.563796 0.286304 0.267534 0.964937 -0.444295 -0.345849 -0.473804 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.762372 -0.041603 -0.510574 -0.004660 0.038210 0.065225 -0.009958 0.964937 -0.444295 -0.345849 -0.473804 -0.00000 1.26331375e+00 2.29895243e-01 -1.17360927e-01 7.93606947e+01 -1.90345527e-01 7.79843850e+01 -2.53365771e-01 -4.65104478e-02 6.84147351e+01 -5.0152 -1.5021 -0.0007 -0.0003 0.0007 4.5712 40.7754 44.4909 50.6513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7687 44.4842 50.6486 62.6963 72.6836 78.7178 81.4180 109.5018 152.0975 163.8648 175.1135 180.9053 210.6066 248.5557 258.7512 266.1297 280.0797 294.0187 296.5807 333.5315 344.3370 354.9847 361.7026 390.3737 416.6486 441.4589 487.5377 496.3458 513.2620 528.1507 534.0923 568.1089 627.4202 669.3117 678.3175 723.0338 737.7757 791.5073 858.9723 907.6773 923.8852 959.8159 986.0380 1009.9852 1052.9708 1101.7430 1239.2837 1432.2786 1642.5912 1647.6478 1669.9962 1697.9408 1719.9440 1737.0054 1821.6957 2485.4528 2635.8370 2860.1797 3180.3753 3288.9639 3557.7902 3640.5808 3650.3597 3699.7668 3715.0046 3869.6529 3875.5331 3884.1421 3888.4725 6.8481 5.6522 5.9082 6.1726 5.9692 8.7778 6.2833 6.0812 6.6696 6.8165 5.6960 4.7517 5.1251 1.2988 1.1882 3.5679 4.7557 3.9093 1.5642 1.2123 4.4240 5.3202 5.3021 4.7879 1.1679 1.0880 4.9885 11.3981 1.1581 5.3984 1.0854 1.1025 1.0484 1.0783 1.0888 1.0935 8.6606 1.0877 1.0887 2.8730 1.6078 1.0583 1.2163 1.7195 2.8151 1.2043 2.2619 1.0912 1.0754 1.0716 1.0732 1.0686 1.0577 1.0550 1.0442 1.1244 1.1074 1.0312 1.0676 1.0662 1.0610 1.0519 1.0584 1.0696 1.0743 1.0695 1.0666 1.0659 1.0666 0.0067 0.0066 0.0089 0.0143 0.0186 0.0320 0.0245 0.0430 0.0909 0.1078 0.1029 0.0916 0.1339 0.0473 0.0469 0.1489 0.2198 0.1991 0.0811 0.0795 0.3091 0.3950 0.4087 0.4299 0.1195 0.1249 0.6986 1.6544 0.1797 0.8872 0.1824 0.2097 0.2432 0.2846 0.2952 0.3368 2.7775 0.4015 0.4733 1.3946 0.8086 0.5744 0.6968 1.0334 1.8390 0.8613 2.0468 1.3189 1.7095 1.7140 1.7635 1.8151 1.8434 1.8754 2.0417 4.0926 4.5329 4.9701 6.3623 6.7951 7.9127 8.2139 8.3093 8.6259 8.7360 9.4361 9.4389 9.4746 9.5018 5.1879 1.3798 7.5502 2.6848 1.1579 3.4982 1.8858 2.2094 2.2147 2.3651 5.1710 4.1020 35.7040 56.2506 65.0878 16.9576 24.6231 80.2167 62.1449 98.1539 17.4918 39.9452 90.8789 68.4024 18.3254 46.4524 7.6413 7.0741 19.1407 8.3139 93.4479 160.4088 29.6213 49.1385 148.1996 228.7484 64.1400 153.4156 30.2239 251.3337 56.0860 186.5991 179.6651 136.7197 252.7322 255.0400 294.2629 389.3364 147.0647 40.3268 51.1628 34.4940 67.5118 25.8681 86.8765 2175.5252 2254.5284 882.7682 1472.7182 789.6276 458.9348 323.0208 358.4747 3.9957 912.7876 93.5901 75.5438 76.1356 85.6181 -0.00 -0.03 -0.06 -0.07 -0.04 -0.13 0.00 -0.02 -0.08 -0.03 0.07 -0.07 -0.01 0.11 0.06 -0.01 0.08 0.03 -0.13 -0.08 0.27 -0.04 -0.09 0.06 -0.05 0.11 0.14 -0.22 0.05 0.50 -0.11 -0.04 -0.16 -0.24 -0.04 -0.23 0.08 0.19 -0.00 0.09 0.16 0.04 0.09 0.17 0.03 -0.03 -0.02 -0.10 -0.02 0.01 -0.04 -0.03 -0.02 -0.12 -0.01 0.04 0.02 -0.02 0.00 -0.06 -0.09 0.18 0.04 0.02 -0.06 0.05 0.25 -0.22 0.09 0.03 0.04 -0.11 -0.07 0.05 -0.04 -0.02 -0.01 0.02 0.00 -0.04 0.04 -0.02 0.01 -0.02 0.09 -0.08 0.03 -0.07 -0.05 -0.22 -0.10 -0.06 -0.08 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.07 -0.05 -0.23 -0.03 0.02 -0.00 0.06 -0.06 0.09 0.13 -0.07 0.14 0.12 -0.11 -0.11 0.13 -0.12 -0.13 0.06 -0.07 -0.16 0.00 0.05 -0.09 -0.02 0.00 -0.16 -0.00 0.04 -0.04 -0.18 0.06 0.31 -0.12 0.00 0.21 -0.42 0.26 0.39 0.02 0.03 -0.01 0.10 0.07 0.07 0.04 0.05 -0.11 -0.05 -0.03 0.05 -0.02 0.04 0.08 -0.02 0.05 0.07 -0.03 0.03 0.07 -0.10 0.02 0.03 0.11 0.01 0.01 0.11 0.09 0.08 0.02 -0.03 0.01 -0.01 0.02 0.06 0.21 -0.03 -0.03 0.03 -0.02 0.05 -0.06 0.06 0.05 -0.05 0.05 0.07 -0.11 -0.02 -0.02 -0.11 -0.02 -0.04 -0.10 -0.02 -0.02 -0.03 0.05 0.04 0.03 0.04 0.05 -0.02 0.07 -0.03 0.08 0.16 0.26 0.10 0.04 -0.03 -0.21 0.61 0.34 0.01 -0.07 -0.09 -0.06 -0.20 -0.20 -0.01 -0.10 0.04 0.08 0.06 -0.19 0.01 -0.01 0.02 0.02 -0.12 0.01 0.07 0.03 -0.05 0.03 -0.18 0.07 -0.13 0.22 0.03 -0.14 0.14 0.02 0.05 0.00 -0.08 0.00 0.02 0.01 -0.19 0.25 0.01 0.06 -0.00 -0.09 -0.01 -0.30 -0.08 -0.31 -0.35 -0.20 0.03 -0.05 0.31 0.01 0.01 0.24 0.03 0.01 0.22 0.10 0.08 -0.08 0.06 0.11 -0.05 0.10 0.07 -0.06 -0.15 0.04 0.02 -0.08 0.01 0.01 -0.17 0.04 0.03 0.04 0.01 -0.04 -0.03 -0.00 -0.08 0.02 0.00 0.04 0.10 0.01 -0.05 0.06 -0.15 -0.12 0.09 -0.10 -0.08 0.06 -0.16 -0.09 0.15 0.07 0.08 -0.14 -0.07 0.01 -0.13 -0.03 -0.01 -0.08 0.03 0.09 0.04 -0.10 -0.11 -0.12 -0.08 0.02 -0.11 0.08 0.17 0.22 0.13 0.10 0.47 0.27 0.12 0.00 -0.07 0.08 0.02 -0.12 0.03 -0.08 -0.05 0.06 0.06 -0.19 -0.07 0.04 -0.16 -0.05 0.06 -0.17 -0.06 -0.13 0.11 -0.07 -0.12 0.10 -0.08 -0.14 0.13 -0.07 -0.02 0.04 0.02 -0.01 -0.10 -0.06 -0.06 0.11 0.10 0.07 0.14 -0.07 -0.15 -0.05 0.10 -0.17 -0.01 0.07 -0.08 -0.06 0.13 -0.16 0.08 0.04 -0.13 -0.06 -0.03 -0.14 -0.11 -0.04 -0.05 -0.13 -0.12 -0.14 -0.05 0.09 -0.18 -0.03 -0.07 -0.14 -0.05 -0.07 -0.23 0.05 0.08 -0.16 0.07 0.11 0.01 0.13 -0.16 0.03 0.09 -0.18 -0.04 0.08 -0.10 0.16 0.03 0.19 0.13 -0.02 0.10 0.15 0.07 0.25 -0.14 -0.10 -0.06 -0.05 -0.10 -0.01 -0.13 -0.19 -0.06 0.10 -0.00 -0.03 0.12 -0.07 -0.06 0.01 0.23 0.05 0.32 -0.04 0.00 -0.13 -0.05 -0.07 -0.08 -0.06 -0.02 -0.09 -0.02 -0.12 0.05 0.11 0.15 0.14 0.23 -0.08 0.11 0.15 -0.02 -0.12 -0.14 -0.09 -0.12 -0.08 -0.08 0.09 0.25 -0.09 -0.15 -0.08 0.03 0.07 0.14 0.17 0.27 0.25 0.18 -0.01 0.04 0.10 -0.01 0.04 0.13 0.01 0.11 0.02 0.09 0.08 -0.21 0.16 0.08 -0.17 0.08 0.15 -0.20 0.12 -0.12 0.05 0.14 -0.11 0.08 0.09 -0.15 0.06 -0.06 -0.08 0.00 -0.03 -0.05 0.03 -0.10 0.04 0.01 0.02 -0.13 0.06 -0.07 0.30 -0.21 -0.00 0.21 -0.15 -0.09 0.26 -0.13 0.23 -0.07 -0.13 -0.01 -0.08 0.05 -0.00 -0.09 0.01 -0.10 -0.07 -0.03 -0.06 0.18 -0.16 -0.00 -0.07 -0.01 -0.12 0.05 0.35 0.22 -0.05 -0.10 0.05 -0.19 -0.07 0.07 -0.08 0.03 0.08 -0.10 0.01 0.05 -0.10 0.06 -0.06 0.13 0.19 -0.11 0.14 0.17 -0.06 0.10 0.23 0.01 -0.08 0.05 0.03 -0.10 0.02 -0.03 -0.04 0.06 -0.04 -0.03 -0.01 0.02 -0.10 -0.01 -0.08 0.09 0.02 0.04 -0.03 -0.00 0.02 -0.00 -0.03 0.01 -0.01 -0.06 0.14 -0.02 0.00 -0.15 0.02 0.01 -0.02 -0.04 0.03 -0.04 -0.08 0.05 -0.05 0.06 0.10 -0.02 0.05 0.03 -0.03 -0.01 -0.08 -0.03 0.01 -0.04 -0.03 0.08 0.01 0.05 0.13 0.01 -0.24 -0.16 0.10 -0.24 -0.17 0.18 -0.19 -0.11 0.04 0.36 0.09 0.11 0.24 0.06 -0.00 0.32 0.16 0.39 0.01 -0.10 0.03 0.01 -0.09 0.05 0.07 -0.15 0.01 -0.03 0.03 -0.03 0.06 0.01 -0.01 0.03 0.00 -0.24 -0.12 0.04 -0.06 -0.08 -0.06 -0.00 -0.07 -0.10 0.02 0.06 -0.07 0.02 0.19 0.00 0.03 -0.04 -0.02 0.02 -0.06 -0.12 0.01 -0.02 0.09 0.06 -0.14 0.06 -0.02 -0.15 0.02 0.08 0.02 0.07 0.07 0.04 -0.08 0.04 0.12 -0.03 0.04 0.31 0.22 -0.10 0.31 0.23 -0.25 0.21 0.16 -0.02 0.23 0.05 0.06 0.16 0.02 -0.03 0.20 0.11 0.26 0.00 -0.12 0.05 0.01 -0.14 0.04 -0.01 -0.11 0.05 -0.10 0.03 -0.03 -0.16 -0.01 -0.08 -0.07 -0.16 0.06 -0.13 0.08 -0.08 -0.12 -0.05 -0.11 -0.10 -0.05 -0.08 -0.02 -0.11 -0.03 0.05 0.00 -0.01 0.03 0.06 -0.04 0.06 0.16 -0.06 -0.00 -0.11 -0.06 -0.17 -0.02 -0.11 0.12 0.02 -0.08 0.01 -0.11 -0.05 0.02 -0.00 0.01 0.09 0.03 0.02 0.03 0.01 -0.02 0.03 -0.01 0.00 0.02 0.00 -0.01 0.12 0.02 0.18 0.08 -0.01 0.13 0.10 0.06 0.29 -0.05 0.36 -0.14 -0.08 0.34 -0.23 -0.07 0.47 -0.14 -0.02 -0.06 0.05 0.01 0.01 0.10 0.02 -0.14 -0.02 -0.04 -0.12 0.06 -0.04 0.06 0.07 -0.03 -0.04 0.10 -0.05 0.15 -0.04 0.08 -0.16 -0.09 -0.05 0.05 0.32 -0.03 0.07 0.22 -0.01 -0.03 -0.02 -0.01 0.01 0.05 -0.10 0.03 0.56 -0.01 -0.03 -0.04 0.07 -0.07 0.03 0.25 -0.06 0.14 -0.04 -0.10 -0.25 -0.04 -0.10 -0.14 0.02 -0.10 -0.26 0.08 0.07 -0.17 0.03 0.09 -0.19 0.06 0.07 -0.08 -0.03 0.06 -0.02 -0.05 0.06 -0.04 0.12 0.04 -0.06 -0.00 -0.02 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.03 0.01 0.01 -0.11 -0.05 0.02 -0.06 -0.03 0.04 -0.19 0.05 0.05 -0.10 -0.07 0.08 0.34 -0.01 0.07 0.22 0.04 0.01 0.05 0.04 -0.03 -0.02 -0.06 -0.01 0.41 -0.13 0.02 0.05 0.06 0.05 -0.04 -0.00 0.21 -0.02 0.07 -0.03 -0.11 -0.17 -0.04 -0.08 -0.09 0.03 -0.05 -0.24 -0.09 -0.10 0.22 0.02 -0.05 0.36 -0.07 -0.06 0.05 -0.08 -0.10 0.03 0.01 -0.06 0.16 -0.01 -0.32 0.01 0.01 0.04 -0.01 0.00 -0.00 -0.03 0.02 0.01 -0.01 -0.00 0.04 -0.02 -0.00 -0.02 -0.01 0.02 -0.02 0.01 0.04 -0.04 0.01 -0.04 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.02 0.05 0.01 -0.09 -0.02 0.07 -0.07 0.02 -0.01 -0.03 -0.00 0.34 0.91 -0.03 0.00 0.02 -0.07 -0.01 0.02 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.03 -0.01 0.01 0.01 0.00 -0.01 0.04 0.01 0.01 0.02 0.02 -0.05 -0.01 0.00 -0.00 -0.03 0.02 0.03 0.01 -0.03 -0.01 0.01 0.01 -0.03 0.02 -0.00 -0.00 0.01 0.00 0.03 -0.05 0.00 0.00 0.03 -0.00 0.01 0.03 0.01 0.00 0.01 -0.01 0.01 -0.02 -0.00 0.01 -0.00 0.03 0.01 0.01 -0.01 -0.09 0.00 -0.00 -0.02 0.04 -0.00 0.00 -0.08 0.03 0.16 0.00 0.01 0.02 0.00 0.01 0.01 -0.08 -0.04 -0.01 -0.00 -0.02 -0.01 -0.02 0.04 0.02 0.05 0.02 -0.06 0.01 -0.02 0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.06 0.03 -0.07 -0.04 0.08 -0.23 -0.41 -0.52 0.63 0.13 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.01 0.02 0.01 -0.01 -0.00 0.00 0.21 0.05 0.14 0.17 0.13 0.08 0.12 0.07 0.14 0.03 0.05 0.08 0.05 0.03 -0.01 0.05 0.03 0.02 -0.05 -0.03 -0.02 0.27 0.01 0.15 0.07 0.04 -0.08 -0.04 -0.01 0.07 0.07 0.02 0.02 -0.65 -0.31 -0.08 0.03 0.04 -0.04 0.04 0.02 -0.03 0.01 0.06 -0.06 0.07 -0.07 0.03 0.10 -0.06 0.07 0.08 -0.11 -0.07 -0.06 0.07 -0.02 -0.08 0.12 0.07 0.07 -0.11 -0.06 -0.08 -0.05 -0.03 -0.07 -0.06 -0.03 -0.13 0.10 -0.08 -0.05 -0.09 0.03 0.03 -0.03 0.02 0.03 -0.01 0.02 0.02 -0.04 0.02 0.06 -0.00 0.05 -0.33 0.08 -0.09 -0.36 0.03 -0.06 -0.00 -0.02 -0.03 0.03 -0.02 -0.00 -0.38 0.08 0.02 -0.01 0.02 0.11 0.05 -0.03 0.02 -0.17 -0.12 -0.03 -0.04 0.01 -0.05 -0.01 -0.07 -0.07 -0.14 0.03 -0.08 -0.01 -0.03 0.05 -0.15 -0.03 -0.04 -0.02 -0.11 0.18 0.33 0.06 0.06 0.26 0.07 0.06 0.46 0.03 0.02 -0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.15 -0.05 0.07 -0.11 -0.06 0.17 -0.14 -0.02 0.06 0.22 -0.05 0.13 0.04 -0.04 -0.03 0.05 -0.00 0.01 0.01 0.01 0.03 -0.17 -0.01 -0.01 0.12 -0.06 -0.15 -0.01 0.03 0.05 0.26 -0.07 0.00 -0.54 -0.36 -0.21 -0.20 0.17 -0.04 -0.17 0.11 0.01 -0.21 0.15 -0.02 -0.00 -0.02 -0.01 0.07 -0.05 -0.03 -0.01 0.07 -0.00 -0.03 -0.03 -0.00 -0.02 -0.05 -0.05 -0.07 0.04 0.01 0.03 0.03 0.00 0.01 0.02 0.01 0.05 -0.02 -0.02 0.03 0.02 0.00 0.01 0.00 0.10 0.00 -0.12 0.12 0.03 0.06 0.04 0.06 -0.10 -0.14 -0.01 -0.01 -0.01 -0.00 0.00 -0.03 0.00 -0.00 0.00 0.01 0.02 0.07 0.05 0.01 -0.22 0.01 0.04 0.14 0.03 -0.06 -0.08 0.82 0.31 0.03 -0.04 0.06 0.02 -0.02 0.04 -0.05 -0.07 -0.01 0.11 -0.00 -0.00 0.02 0.02 0.02 0.06 0.01 -0.01 -0.04 0.01 0.01 -0.01 0.01 -0.02 -0.06 -0.06 0.10 0.01 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.04 -0.04 -0.00 -0.04 0.02 -0.00 -0.03 0.02 0.00 -0.03 0.03 0.00 -0.04 0.02 0.00 -0.01 -0.02 0.03 -0.00 -0.07 0.03 -0.00 -0.07 0.02 0.01 -0.01 -0.01 -0.00 -0.01 -0.16 -0.08 0.79 0.03 0.01 0.03 0.02 -0.00 -0.03 0.10 0.06 -0.03 -0.02 0.00 0.02 -0.06 0.10 0.21 0.18 0.14 -0.16 -0.01 0.03 0.02 -0.16 -0.08 -0.22 -0.03 -0.05 0.22 -0.01 0.01 0.00 -0.01 0.06 0.11 0.02 -0.13 -0.01 -0.00 0.01 -0.00 0.00 -0.03 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.02 0.14 -0.06 -0.02 0.07 -0.07 -0.02 0.16 -0.05 -0.01 -0.07 0.01 0.00 0.02 -0.04 0.01 0.02 -0.07 -0.07 0.01 0.16 -0.02 0.08 0.02 -0.07 -0.02 0.31 -0.17 0.22 0.63 -0.06 -0.04 0.08 0.07 -0.06 0.17 -0.01 0.02 0.00 -0.04 0.12 0.01 0.08 0.07 -0.06 0.02 -0.14 -0.02 -0.04 -0.13 -0.05 0.03 -0.22 -0.05 0.00 0.01 -0.01 0.08 0.01 0.03 -0.09 -0.02 0.02 0.02 -0.01 -0.02 -0.15 0.11 -0.03 0.07 -0.09 -0.15 0.19 -0.04 0.05 0.02 0.25 -0.03 0.06 0.11 -0.01 -0.06 0.30 -0.06 0.03 -0.18 -0.02 0.03 0.03 -0.07 0.01 -0.03 -0.02 0.00 -0.03 -0.13 0.12 0.10 -0.03 -0.06 0.04 0.08 0.03 -0.10 -0.33 -0.06 -0.13 0.13 0.35 -0.07 0.31 -0.10 0.10 -0.01 -0.11 0.12 0.15 0.02 0.14 -0.06 0.09 -0.24 -0.01 0.06 -0.21 0.00 0.07 -0.21 0.07 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.10 -0.07 -0.03 -0.00 -0.02 0.00 0.14 -0.02 0.07 -0.03 -0.03 0.10 -0.10 0.10 -0.08 -0.16 0.08 0.23 -0.19 0.04 0.26 -0.21 0.18 0.16 -0.04 0.18 -0.12 -0.01 0.05 -0.03 -0.03 -0.04 0.02 -0.08 -0.05 -0.05 -0.11 0.02 0.16 -0.11 0.09 0.05 -0.16 0.07 0.17 0.05 0.17 -0.22 -0.14 0.18 -0.34 0.11 -0.15 0.05 0.11 -0.14 0.11 0.14 -0.05 -0.08 0.06 -0.17 -0.01 0.18 -0.18 0.01 0.05 -0.02 -0.04 -0.01 -0.01 0.02 -0.02 -0.03 -0.03 0.15 -0.03 -0.04 -0.01 -0.01 -0.03 0.03 0.07 0.05 -0.00 -0.09 0.03 0.02 0.07 -0.07 0.17 -0.09 0.00 0.14 -0.03 -0.07 0.10 -0.12 0.00 0.03 -0.06 -0.02 0.02 -0.03 -0.01 -0.03 -0.16 0.13 -0.16 -0.16 -0.04 0.20 -0.17 0.07 -0.15 0.03 0.12 -0.32 0.03 0.19 0.03 -0.04 0.01 0.15 -0.02 0.06 -0.04 0.04 -0.02 -0.06 0.08 0.12 0.07 0.07 -0.05 -0.05 0.14 0.06 0.08 0.11 0.07 -0.01 0.16 -0.18 -0.04 -0.01 0.03 -0.07 -0.11 -0.22 0.43 0.07 -0.13 -0.03 -0.06 -0.02 0.01 0.17 0.13 -0.05 -0.09 0.01 0.09 0.10 -0.16 -0.03 0.01 -0.02 -0.02 0.02 -0.01 -0.01 -0.01 0.02 0.00 -0.00 -0.01 0.02 -0.00 -0.03 -0.07 -0.27 0.19 0.04 0.03 0.02 -0.04 0.03 -0.02 -0.28 0.12 0.04 0.08 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.02 0.11 0.09 0.05 -0.07 -0.00 -0.01 0.00 0.21 -0.01 0.12 0.02 0.10 -0.24 -0.02 -0.01 0.03 -0.29 -0.09 -0.35 0.53 0.30 -0.16 0.01 0.00 0.01 -0.01 -0.02 -0.02 0.01 0.03 -0.00 -0.01 -0.03 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.03 0.02 0.05 0.06 -0.00 0.02 -0.02 0.01 0.32 0.19 0.01 -0.00 0.01 0.00 -0.00 0.00 0.37 -0.18 0.08 0.00 0.01 0.04 -0.01 -0.01 0.00 -0.01 0.05 -0.06 0.01 0.00 0.01 0.07 -0.15 -0.23 -0.26 -0.05 0.07 0.00 -0.01 -0.01 -0.22 -0.05 -0.19 -0.04 -0.09 0.33 -0.04 -0.02 0.02 0.10 -0.19 -0.30 0.37 0.12 -0.12 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 0.01 -0.00 -0.01 -0.01 -0.03 -0.01 -0.01 0.02 -0.06 0.04 0.11 -0.04 0.07 0.02 0.10 0.14 -0.01 -0.01 -0.01 -0.00 0.14 0.05 0.13 0.17 -0.08 -0.08 0.25 -0.14 0.11 -0.10 0.18 0.52 -0.08 0.00 -0.01 -0.01 0.01 -0.03 0.13 -0.14 0.01 0.00 -0.01 0.07 -0.16 -0.01 -0.15 0.02 -0.03 -0.01 0.01 0.01 0.10 -0.01 0.04 0.04 -0.06 -0.34 -0.01 -0.01 0.00 0.17 -0.07 -0.03 0.00 -0.03 -0.00 -0.18 -0.03 0.04 0.02 -0.12 0.21 -0.18 -0.07 -0.14 0.18 0.08 -0.00 0.03 -0.00 0.01 0.04 0.07 0.01 -0.16 0.02 -0.04 0.02 -0.02 -0.08 0.02 0.01 -0.01 -0.01 -0.03 0.09 0.00 -0.24 -0.24 0.13 -0.21 -0.01 -0.02 0.02 0.06 -0.17 -0.08 -0.10 -0.01 0.01 -0.01 0.04 -0.06 0.07 0.04 0.00 0.01 0.04 -0.01 -0.20 -0.08 -0.04 0.07 -0.01 0.00 -0.00 0.01 -0.04 -0.06 -0.06 0.20 0.25 -0.02 -0.02 0.01 -0.09 -0.05 -0.08 0.15 0.06 -0.04 0.08 0.01 0.21 -0.27 -0.22 0.05 0.24 0.03 -0.20 -0.05 0.40 0.23 -0.01 -0.02 0.01 -0.01 0.07 0.01 -0.06 -0.02 -0.01 -0.03 -0.14 -0.22 -0.00 0.00 0.02 0.00 -0.04 -0.05 0.04 0.00 0.01 -0.01 -0.01 -0.03 0.03 0.06 -0.37 0.10 -0.02 0.07 -0.00 0.03 -0.01 0.01 -0.22 0.22 0.00 0.00 -0.01 -0.07 0.18 0.39 0.39 -0.00 0.00 -0.00 -0.01 -0.03 -0.24 0.01 -0.12 -0.06 -0.03 0.46 -0.01 0.00 0.01 0.03 -0.04 -0.06 0.11 0.01 -0.03 -0.01 -0.01 0.02 -0.02 -0.01 0.03 -0.02 0.02 -0.02 0.02 -0.00 -0.03 0.07 -0.03 0.03 0.04 0.09 -0.01 0.01 -0.03 0.04 0.01 -0.12 -0.23 -0.00 0.00 -0.00 -0.01 0.01 0.07 -0.23 0.18 -0.12 0.10 0.01 0.02 0.06 -0.00 -0.11 -0.40 0.31 -0.13 0.01 0.02 -0.02 0.06 -0.22 0.23 -0.02 0.01 0.00 -0.04 0.06 0.11 0.11 -0.06 0.08 -0.01 0.02 -0.01 -0.14 0.01 -0.09 -0.04 -0.04 0.18 -0.01 -0.01 0.01 -0.10 -0.07 -0.18 0.20 0.21 -0.06 -0.06 0.14 -0.04 0.15 -0.07 -0.12 -0.02 -0.19 0.01 0.07 0.01 0.23 -0.01 -0.02 0.00 -0.05 0.19 -0.02 -0.04 -0.08 0.11 0.02 -0.21 -0.40 -0.02 0.01 -0.02 -0.00 0.14 0.01 0.02 -0.00 0.01 -0.02 -0.00 -0.01 0.10 -0.10 0.24 0.03 -0.02 -0.01 0.00 0.04 -0.02 0.04 -0.40 0.41 -0.00 0.01 0.02 -0.03 0.10 -0.25 -0.02 -0.19 0.28 0.01 0.00 0.01 0.18 -0.06 0.00 0.04 0.07 -0.26 -0.00 -0.00 0.00 0.08 -0.03 -0.00 -0.01 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 0.04 0.06 0.04 0.01 -0.05 -0.02 -0.00 -0.00 0.35 0.08 -0.01 -0.01 -0.00 -0.01 -0.01 0.02 0.38 -0.22 -0.02 -0.03 0.00 -0.01 -0.00 -0.01 0.00 0.03 0.02 -0.00 0.01 -0.00 -0.01 0.00 -0.02 0.51 0.21 0.21 -0.27 0.00 0.01 0.02 0.18 -0.02 0.07 0.05 0.04 -0.34 -0.01 -0.00 0.00 0.24 -0.10 -0.07 0.01 -0.03 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.02 0.02 0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.00 0.05 -0.17 0.04 0.10 0.06 -0.07 -0.36 -0.16 0.14 -0.02 -0.00 -0.01 0.00 0.08 -0.03 -0.01 -0.00 -0.00 -0.02 0.04 -0.01 0.07 -0.05 0.01 0.01 -0.02 -0.02 0.03 0.00 0.01 -0.06 0.15 -0.18 -0.00 -0.02 -0.00 -0.21 0.56 -0.27 0.34 -0.12 0.12 0.01 0.00 0.01 -0.08 0.11 0.11 0.04 -0.16 -0.13 -0.01 0.00 0.01 0.14 -0.07 -0.07 0.10 -0.02 -0.03 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 0.11 0.09 0.10 -0.27 -0.03 0.00 -0.07 -0.02 0.06 -0.00 -0.01 0.01 -0.00 -0.06 -0.03 0.01 0.01 0.01 0.12 -0.10 -0.14 -0.10 0.05 -0.02 0.02 0.01 0.02 -0.00 -0.01 -0.00 0.02 0.06 -0.05 0.00 -0.01 0.02 -0.05 0.13 -0.17 -0.02 0.11 -0.14 -0.02 -0.02 -0.01 0.33 -0.17 -0.05 -0.10 0.56 0.22 -0.02 0.03 0.00 0.43 -0.13 -0.07 0.01 -0.12 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.06 -0.06 -0.06 0.11 0.04 -0.06 0.11 0.06 -0.02 0.02 -0.01 -0.00 0.04 -0.13 -0.23 -0.00 0.00 -0.01 -0.05 0.03 0.08 -0.24 0.10 0.09 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.02 0.01 -0.01 0.02 -0.02 0.09 -0.25 0.16 -0.03 -0.17 0.22 0.01 -0.00 -0.02 -0.12 0.24 0.28 0.02 -0.13 -0.03 -0.04 0.03 0.01 0.60 -0.22 -0.16 0.08 -0.11 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 -0.00 0.09 -0.06 0.08 -0.14 0.04 -0.10 -0.10 -0.01 0.09 -0.02 0.01 -0.02 0.01 0.13 -0.06 0.01 -0.00 0.01 0.07 -0.09 -0.07 0.13 -0.10 0.18 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.04 0.11 -0.13 -0.00 0.02 -0.05 0.05 -0.15 0.30 0.15 -0.39 0.48 -0.00 -0.02 -0.01 0.14 0.07 0.20 -0.05 0.34 0.13 0.01 -0.02 0.00 -0.26 0.09 0.06 -0.02 0.05 0.01 -0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.04 0.01 0.02 0.08 0.01 0.04 -0.02 -0.01 0.03 -0.06 -0.02 0.04 -0.00 -0.00 -0.00 0.01 0.01 -0.05 -0.20 0.26 -0.13 0.06 0.06 -0.04 -0.01 -0.00 0.02 -0.45 0.45 -0.16 0.00 -0.00 -0.00 0.01 0.05 -0.04 0.01 0.00 -0.00 -0.00 0.04 -0.04 0.03 -0.02 0.02 -0.01 -0.01 -0.01 0.13 -0.03 0.03 -0.02 0.19 0.04 -0.00 0.01 0.00 0.08 -0.01 0.00 -0.01 -0.08 0.01 0.05 0.13 0.13 -0.15 -0.17 0.24 0.26 0.06 0.04 0.00 -0.22 -0.25 0.00 -0.01 0.02 -0.11 -0.09 -0.10 -0.01 0.14 -0.29 0.04 -0.02 -0.09 -0.01 -0.01 -0.02 -0.00 0.08 0.07 0.02 0.00 -0.00 -0.02 -0.10 0.13 0.08 -0.08 0.12 -0.04 0.05 -0.00 -0.00 0.01 -0.01 0.01 -0.11 0.12 0.00 -0.01 0.03 -0.03 0.09 -0.14 -0.09 0.22 -0.28 0.00 -0.02 -0.03 -0.05 0.41 0.58 -0.04 0.17 0.19 0.01 -0.01 -0.00 -0.11 0.05 0.04 -0.02 0.01 0.00 0.01 0.02 0.01 0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.01 -0.00 -0.41 -0.04 -0.43 0.26 -0.02 0.07 0.13 0.08 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.01 -0.24 0.05 0.52 0.01 0.00 -0.02 -0.09 0.06 -0.02 0.01 -0.01 0.01 -0.01 0.07 -0.07 -0.01 -0.01 -0.01 -0.05 0.11 -0.03 0.10 -0.09 0.10 -0.02 -0.01 -0.00 0.15 -0.18 -0.15 -0.05 0.23 0.09 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.04 0.02 0.00 -0.01 -0.00 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.14 0.08 0.14 0.30 -0.20 0.36 -0.09 -0.05 0.01 -0.00 -0.00 0.00 0.04 0.04 -0.17 -0.03 -0.08 -0.02 -0.10 0.44 -0.20 0.02 -0.02 0.03 0.30 -0.27 0.14 0.00 -0.00 -0.01 0.03 -0.00 0.01 0.01 0.01 0.01 0.01 -0.03 -0.04 -0.06 0.07 -0.08 -0.01 -0.02 -0.03 0.02 0.10 0.17 -0.01 0.07 0.04 0.00 -0.01 0.01 -0.03 0.01 -0.02 -0.00 -0.02 0.01 -0.13 0.15 0.31 0.04 0.04 -0.10 0.02 -0.02 -0.02 0.01 -0.04 -0.06 0.01 -0.01 -0.00 -0.02 0.10 -0.02 0.32 -0.19 0.37 0.05 0.04 0.02 -0.00 -0.00 -0.01 -0.04 0.01 0.19 -0.08 0.03 -0.00 -0.12 0.52 -0.06 0.03 -0.03 0.04 0.29 -0.22 0.03 0.00 -0.01 -0.00 0.02 0.02 -0.02 -0.00 -0.00 -0.00 -0.02 0.05 -0.00 0.01 -0.00 0.00 -0.01 -0.02 -0.04 0.02 0.13 0.20 -0.07 0.22 0.26 0.01 0.00 -0.01 -0.06 0.03 0.04 -0.04 0.01 0.01 0.00 -0.15 -0.12 -0.01 0.01 0.02 0.06 0.02 0.02 -0.00 0.03 0.03 -0.00 0.01 0.00 0.07 -0.35 0.02 0.17 0.13 -0.20 -0.38 -0.26 -0.06 0.01 -0.00 -0.02 -0.12 -0.09 0.60 -0.00 -0.01 -0.00 -0.06 0.07 0.07 -0.08 0.04 -0.01 0.04 -0.04 0.01 0.02 0.02 -0.00 -0.03 -0.09 0.07 0.01 0.02 -0.00 0.08 -0.17 0.13 -0.10 -0.00 0.02 -0.01 0.00 0.01 0.07 -0.10 -0.10 -0.02 0.03 0.04 0.01 0.01 -0.02 0.15 -0.01 0.03 -0.16 -0.05 0.04 -0.02 0.01 0.01 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 0.36 0.06 -0.10 -0.20 0.30 0.20 0.15 0.06 0.01 -0.00 -0.03 -0.13 -0.06 0.62 0.03 -0.03 0.01 0.04 -0.06 -0.10 -0.05 0.02 0.01 -0.18 0.10 -0.05 -0.01 -0.02 0.00 0.03 0.10 -0.08 -0.01 -0.01 -0.01 -0.05 0.12 0.01 0.11 -0.10 0.11 0.01 0.00 -0.02 -0.08 0.15 0.15 0.02 -0.14 0.04 0.00 0.01 -0.02 0.15 -0.01 0.03 -0.14 -0.04 0.03 0.02 0.10 -0.01 -0.01 -0.01 0.01 -0.03 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 -0.02 0.15 -0.03 0.14 0.24 -0.18 0.33 -0.43 -0.27 0.01 -0.00 -0.00 0.02 0.08 0.04 -0.37 0.05 -0.07 0.03 -0.11 0.20 -0.02 0.01 -0.01 0.01 -0.29 0.13 -0.13 0.01 0.01 -0.00 0.01 -0.02 0.02 0.01 0.01 0.01 0.09 -0.18 0.06 -0.14 0.12 -0.12 -0.01 -0.01 -0.02 0.03 0.02 0.06 -0.02 0.09 0.07 -0.01 -0.00 0.01 -0.02 -0.02 -0.03 0.11 0.04 -0.03 0.05 0.15 -0.14 -0.02 -0.03 0.05 -0.04 -0.01 0.00 0.00 -0.00 0.01 0.03 0.00 0.02 0.02 -0.14 0.04 -0.09 0.17 -0.34 0.37 0.22 -0.03 -0.00 -0.00 0.00 0.01 0.00 -0.03 -0.02 -0.08 0.03 -0.01 -0.06 -0.10 -0.00 0.00 -0.02 0.47 -0.39 0.14 -0.02 0.00 0.00 -0.03 -0.03 0.03 -0.01 -0.02 0.00 -0.05 0.13 -0.07 0.10 -0.04 0.03 -0.00 -0.00 0.01 0.05 -0.09 -0.08 0.00 0.04 -0.03 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.04 0.03 -0.01 -0.22 0.23 -0.20 -0.00 -0.03 0.04 0.10 0.00 0.03 0.01 -0.02 0.01 -0.01 -0.00 0.00 0.24 -0.42 0.22 0.29 0.12 -0.16 0.45 0.27 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 0.34 -0.23 0.01 -0.00 -0.01 -0.16 0.07 -0.08 -0.03 0.01 -0.01 -0.05 -0.10 0.09 -0.01 -0.01 0.00 -0.06 0.12 -0.05 0.10 -0.05 0.05 -0.01 -0.00 0.01 0.08 -0.09 -0.07 -0.02 0.09 0.01 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.01 -0.00 0.11 0.02 0.02 -0.01 -0.00 0.00 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.16 0.14 -0.14 -0.14 0.05 -0.10 -0.11 -0.08 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.10 0.01 -0.02 0.00 -0.05 0.02 -0.02 0.01 -0.00 0.69 -0.47 0.23 0.01 -0.00 0.01 0.00 0.04 -0.04 0.00 0.00 -0.00 0.03 -0.05 0.04 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.05 -0.05 -0.00 0.00 0.00 0.05 -0.02 -0.02 0.01 -0.01 -0.00 0.28 0.12 -0.00 -0.02 -0.01 0.02 -0.08 -0.03 -0.01 -0.01 -0.01 -0.00 0.02 -0.05 0.04 -0.30 0.38 -0.21 -0.10 0.20 -0.38 -0.09 -0.11 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.01 0.02 0.55 -0.38 -0.01 0.01 -0.00 -0.17 0.08 -0.08 0.01 -0.01 0.01 -0.00 0.09 -0.09 0.00 0.00 -0.00 0.02 -0.04 0.02 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.04 -0.05 0.00 0.00 -0.05 -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 0.02 0.04 0.00 -0.02 0.00 -0.03 -0.06 0.11 0.20 0.02 -0.05 0.00 0.12 0.64 0.06 -0.00 0.00 -0.00 -0.03 0.03 0.03 -0.45 0.22 -0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.06 -0.09 0.12 0.01 -0.00 -0.01 -0.04 0.11 0.09 -0.13 -0.04 0.03 0.00 -0.00 0.00 -0.06 -0.01 -0.02 0.00 0.06 -0.03 -0.01 -0.03 -0.01 0.10 0.09 0.28 0.12 0.26 -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 -0.01 0.00 0.05 0.13 0.00 -0.04 0.03 -0.11 -0.22 0.33 0.63 -0.01 0.02 0.00 -0.04 -0.22 -0.02 0.00 -0.00 -0.00 -0.08 0.09 0.09 0.14 -0.07 0.03 -0.01 0.00 -0.00 0.01 -0.00 -0.06 0.18 -0.30 0.36 0.00 -0.00 -0.01 -0.03 0.07 0.06 -0.06 -0.03 0.04 0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 0.01 -0.04 -0.04 -0.12 -0.05 -0.11 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 -0.03 -0.01 -0.04 0.02 0.01 0.00 -0.02 0.03 0.05 -0.01 0.02 0.00 -0.07 -0.32 -0.05 -0.00 0.00 -0.00 0.03 -0.02 -0.05 0.22 -0.11 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.03 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.01 0.01 -0.01 0.23 -0.03 0.06 -0.00 -0.18 0.12 -0.03 -0.04 -0.03 0.29 0.15 0.55 0.20 0.50 -0.08 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 -0.01 -0.01 0.16 0.16 0.16 -0.04 0.01 -0.10 -0.02 0.02 0.02 -0.00 0.00 -0.00 -0.02 -0.01 0.06 -0.00 0.00 -0.00 -0.17 0.09 0.23 0.02 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.04 0.02 0.02 0.14 -0.39 -0.31 0.54 0.06 -0.07 0.02 -0.02 0.02 -0.32 0.06 -0.08 0.01 0.26 -0.17 -0.01 -0.01 -0.01 0.07 0.04 0.13 0.04 0.11 -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 0.02 0.02 -0.24 -0.25 -0.25 -0.01 -0.03 0.17 -0.08 0.09 0.17 -0.00 -0.01 -0.00 0.03 0.19 0.02 0.00 -0.00 0.00 0.22 -0.08 -0.30 -0.09 0.04 -0.02 -0.01 0.01 -0.00 0.01 0.00 -0.01 0.04 -0.10 0.11 -0.03 0.02 0.01 0.11 -0.31 -0.24 0.43 0.04 -0.04 -0.01 0.02 -0.01 0.27 -0.04 0.08 -0.01 -0.22 0.15 0.01 0.00 0.00 -0.06 -0.02 -0.08 -0.03 -0.07 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.24 0.33 0.26 0.06 0.09 -0.23 0.02 -0.02 -0.04 -0.00 -0.01 0.00 0.03 0.14 -0.02 -0.00 0.00 -0.00 -0.22 0.05 0.30 -0.07 0.03 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.05 -0.05 -0.01 0.00 0.00 0.02 -0.06 -0.06 0.10 0.01 -0.01 -0.03 0.03 -0.02 0.49 -0.11 0.11 -0.01 -0.40 0.25 0.01 0.00 0.01 -0.07 -0.02 -0.09 -0.03 -0.07 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.02 -0.05 0.36 0.06 0.73 0.12 -0.15 -0.03 0.01 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.18 -0.43 -0.23 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.04 -0.05 -0.02 0.15 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.05 -0.03 0.14 0.05 -0.08 0.01 0.36 0.18 -0.01 0.02 -0.02 0.00 0.00 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.76 0.26 0.39 0.00 0.00 0.00 0.03 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.01 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 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 -0.00 0.05 -0.04 -0.05 -0.44 -0.03 0.46 -0.04 0.62 0.36 0.05 -0.09 0.10 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.19 -0.07 -0.07 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.03 0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.06 -0.02 -0.03 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 0.01 0.03 -0.03 -0.50 -0.05 0.51 0.03 -0.48 -0.28 0.04 -0.07 0.07 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.34 0.13 0.16 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.02 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.02 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 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.12 -0.01 0.13 -0.01 0.02 0.01 -0.45 0.71 -0.49 0.00 -0.00 0.00 -0.05 0.01 -0.01 0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.03 -0.04 0.03 0.03 -0.04 -0.04 0.00 -0.00 -0.00 -0.06 -0.01 -0.00 -0.01 0.06 0.04 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 -0.01 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 0.02 0.01 -0.02 0.04 -0.02 -0.06 0.01 -0.01 0.95 -0.17 0.18 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.04 -0.07 -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 -0.02 -0.01 0.00 -0.00 -0.06 -0.04 0.00 0.01 -0.00 -0.04 -0.09 0.06 -0.02 0.00 -0.00 -0.00 -0.01 0.00 0.03 0.08 -0.03 0.02 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 0.01 0.00 -0.01 0.01 -0.06 -0.03 -0.02 0.03 -0.02 -0.01 0.00 -0.00 0.10 -0.01 0.02 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.17 -0.13 -0.01 -0.05 0.03 0.30 0.76 -0.50 -0.12 -0.03 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.06 0.03 -0.01 -0.00 -0.00 0.08 -0.01 0.02 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.02 -0.04 -0.03 -0.32 -0.14 -0.03 0.02 0.72 0.55 0.00 -0.01 0.01 0.06 0.15 -0.10 -0.08 -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 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.09 0.01 -0.02 -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 -0.03 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.01 -0.23 -0.02 -0.02 -0.02 -0.05 0.01 0.23 0.84 -0.38 0.04 -0.02 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 -0.01 0.02 0.01 0.01 -0.02 0.01 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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 0.02 0.01 -0.57 -0.22 -0.02 0.01 -0.13 -0.11 -0.05 -0.01 -0.00 -0.00 0.04 -0.03 0.74 0.07 0.09 -0.00 -0.01 0.00 0.03 0.13 -0.06 0.01 -0.00 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 0.02 0.01 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.05 -0.01 0.01 -0.00 0.00 -0.00 0.02 0.00 0.01 0.01 0.02 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.03 -0.01 0.66 0.25 0.02 -0.01 0.22 0.18 -0.04 -0.01 -0.00 0.03 0.11 -0.07 0.60 0.05 0.07 -0.00 -0.01 0.00 0.04 0.15 -0.07 0.01 -0.00 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 0.04 0.07 0.01 -0.02 -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 0.00 -0.02 -0.00 -0.00 -0.02 0.01 -0.06 -0.05 -0.15 0.04 0.30 -0.00 0.93 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.05 -0.01 0.06 -0.04 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.43 0.87 0.18 0.01 0.01 -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 -0.03 -0.02 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -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 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.05 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.56 0.79 -0.23 -0.00 0.00 0.00 0.02 -0.03 -0.03 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 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 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 -0.01 -0.00 -0.00 -0.00 -0.02 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 -0.01 -0.00 0.03 0.04 -0.01 0.03 -0.04 -0.04 -0.39 0.64 0.66 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 11.00931 18.99840 18.99840 18.99840 194.07847 2454.13604 2964.80231 3835.61284 0.99625 -0.08524 -0.01514 0.08512 0.99633 -0.00859 0.01582 0.00727 0.99985 asymmetric 1 0.03529 0.02921 0.02258 0.73539 0.60872 0.47052 500679.7 58.66 64.00 72.87 90.21 104.58 113.26 117.14 157.55 218.83 235.76 251.95 260.28 303.02 357.62 372.29 382.90 402.97 423.03 426.71 479.88 495.42 510.74 520.41 561.66 599.46 635.16 701.46 714.13 738.47 759.89 768.44 817.38 902.72 962.99 975.95 1040.28 1061.49 1138.80 1235.87 1305.95 1329.26 1380.96 1418.69 1453.14 1514.99 1585.16 1783.05 2060.73 2363.32 2370.60 2402.75 2442.96 2474.62 2499.16 2621.01 3576.01 3792.38 4115.16 4575.85 4732.09 5118.87 5237.98 5252.05 5323.14 5345.06 5567.57 5576.03 5588.41 5594.64 0.190699 0.210288 0.211232 0.143206 -859.842227 -859.822638 -859.821694 -859.889720 131.958 67.994 143.173 0.000 0.000 0.000 0.889 2.981 41.695 0.889 2.981 31.701 130.180 62.032 69.777 1 0.594 1.981 5.221 2 0.595 1.980 5.049 3 0.595 1.977 4.792 4 0.597 1.972 4.370 5 0.599 1.967 4.079 6 0.600 1.963 3.923 7 0.600 1.962 3.856 8 0.606 1.942 3.278 9 0.619 1.900 2.646 10 0.623 1.887 2.505 11 0.627 1.873 2.380 12 0.630 1.866 2.319 13 0.643 1.825 2.038 14 0.662 1.765 1.741 15 0.668 1.748 1.670 16 0.672 1.735 1.621 17 0.680 1.710 1.533 18 0.689 1.685 1.451 19 0.690 1.680 1.436 20 0.715 1.609 1.243 21 0.723 1.587 1.192 22 0.731 1.565 1.144 23 0.736 1.551 1.115 24 0.758 1.491 0.999 25 0.780 1.434 0.903 26 0.801 1.380 0.822 27 0.843 1.278 0.690 28 0.852 1.258 0.667 29 0.868 1.221 0.626 30 0.883 1.188 0.591 31 0.889 1.175 0.578 32 0.924 1.100 0.508 0.134872e-65 -65.870077 -151.671457 0.700185e+22 21.845213 50.300461 0.671109e-80 -80.173207 -184.605631 1 0.507474e+01 0.705414 1.624276 2 0.464945e+01 0.667402 1.536749 3 0.408125e+01 0.610794 1.406404 4 0.329264e+01 0.517544 1.191689 5 0.283649e+01 0.452781 1.042566 6 0.261674e+01 0.417760 0.961929 7 0.252890e+01 0.402931 0.927783 8 0.187059e+01 0.271979 0.626254 9 0.133234e+01 0.124614 0.286935 10 0.123225e+01 0.090699 0.208842 11 0.114888e+01 0.060276 0.138790 12 0.110990e+01 0.045286 0.104274 13 0.942837e+00 -0.025563 -0.058862 14 0.785758e+00 -0.104711 -0.241106 15 0.751110e+00 -0.124297 -0.286204 16 0.727616e+00 -0.138098 -0.317982 17 0.686424e+00 -0.163407 -0.376259 18 0.648978e+00 -0.187770 -0.432356 19 0.642459e+00 -0.192155 -0.442453 20 0.558984e+00 -0.252601 -0.581635 21 0.537768e+00 -0.269405 -0.620327 22 0.518049e+00 -0.285629 -0.657685 23 0.506168e+00 -0.295705 -0.680887 24 0.459772e+00 -0.337458 -0.777025 25 0.422509e+00 -0.374164 -0.861544 26 0.391135e+00 -0.407673 -0.938703 27 0.340818e+00 -0.467478 -1.076407 28 0.332198e+00 -0.478603 -1.102024 29 0.316424e+00 -0.499730 -1.150671 30 0.303330e+00 -0.518085 -1.192934 31 0.298297e+00 -0.525351 -1.209664 32 0.271414e+00 -0.566368 -1.304111 0.348404e+08 7.542083 17.366287 1 0.559932e+01 0.748135 1.722645 2 0.517626e+01 0.714016 1.644082 3 0.461177e+01 0.663867 1.528611 4 0.383039e+01 0.583243 1.342966 5 0.338022e+01 0.528945 1.217940 6 0.316408e+01 0.500247 1.151862 7 0.307785e+01 0.488247 1.124231 8 0.243626e+01 0.386724 0.890465 9 0.192307e+01 0.283995 0.653922 10 0.182983e+01 0.262410 0.604222 11 0.175297e+01 0.243774 0.561311 12 0.171733e+01 0.234853 0.540770 13 0.156721e+01 0.195128 0.449298 14 0.143135e+01 0.155746 0.358619 15 0.140231e+01 0.146844 0.338122 16 0.138285e+01 0.140775 0.324147 17 0.134922e+01 0.130083 0.299528 18 0.131925e+01 0.120328 0.277065 19 0.131410e+01 0.118627 0.273149 20 0.124998e+01 0.096901 0.223124 21 0.123430e+01 0.091420 0.210503 22 0.121998e+01 0.086354 0.198837 23 0.121148e+01 0.083317 0.191844 24 0.117926e+01 0.071608 0.164885 25 0.115461e+01 0.062435 0.143762 26 0.113481e+01 0.054924 0.126467 27 0.110511e+01 0.043405 0.099944 28 0.110030e+01 0.041510 0.095579 29 0.109171e+01 0.038108 0.087748 30 0.108482e+01 0.035356 0.081410 31 0.108222e+01 0.034316 0.079015 32 0.106892e+01 0.028944 0.066645 0.100000e+01 0.000000 0.000000 0.106272e+09 8.026420 18.481515 0.189108e+07 6.276710 14.452659 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2110 0.5843 -0.2983 3.2774 -73.4523 -51.2865 -73.0180 -1.5967 -3.4800 -0.4720 -7.5334 14.6324 -7.0991 -1.5967 -3.4800 -0.4720 28.6786 9.1566 -10.8184 21.1272 -0.6349 -12.4290 -6.9799 -2.9729 -5.8007 29.1300 -1380.1484 -875.0573 -589.1764 -72.2060 -53.3210 112.2779 -0.8842 -15.1573 8.1188 -328.8956 -291.5022 -253.3605 26.1456 -4.5938 -34.8517 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0329262 1.591E-9 1.675E-5 0.1906988 0.2102877 -859.8226385 -859.8216943 -859.8897203 -0.9904019,-5.1014315,6.0918334,-4.6000795,-5.7322211,3.3072072 C01 [X(B1F3H14O7)] 1.1774211 0.2166058 0.4789034 -1.1101819 -0.0954109 -0.150775 -0.097365 -0.7011291 0.0951962 -0.1556592 0.091639 -1.1073729 0.7770765 -0.3423011 0.435928 -0.3927099 0.5260882 -0.2580355 0.4154555 -0.2179488 0.5897745 0.3035993 0.0261807 -0.263954 0.0343452 0.3228794 -0.0451443 -0.2562705 -0.0287354 1.2435371 0.3052208 0.0109302 0.0301195 0.0274468 0.5811527 0.4554974 0.027362 0.417959 0.7357757 -0.8483155 -0.0541662 -0.0696885 -0.0711895 -0.7945525 -0.0090579 -0.1259276 -0.0299245 -0.69092 0.7262321 0.2709699 0.2300152 0.2648826 0.4257211 0.1132952 0.2067926 0.1084181 0.3363786 -0.8506198 -0.1886787 -0.048234 -0.2288556 -0.9406574 -0.3136946 -0.001575 -0.3292788 -0.9807533 1.0759457 0.4984667 0.1948429 0.5291011 0.5900174 0.1598432 0.1470346 0.1252725 0.3048599 0.2950636 -0.0068737 0.0045264 0.0177857 0.3029347 -0.0373903 0.0617568 -0.0217084 0.2284395 0.2558743 -0.0008099 -0.013857 -0.0131881 0.2965977 -0.0190883 -0.0540941 -0.0166719 0.3285424 -0.8335052 0.1241978 -0.2003312 0.1275675 -0.7694638 -0.2212769 -0.179778 -0.1666695 -0.8585364 0.3294043 0.0269376 0.01167 0.0358357 0.2481425 0.0812193 0.0190352 0.0215161 0.2787438 -0.6913349 -0.0013529 0.0471265 -0.0001815 -0.7646792 -0.1161004 0.0385438 -0.1333305 -0.8601741 0.5924257 -0.0151723 0.066853 0.007968 0.3202969 -0.0044024 0.0332088 -0.0192099 0.2654094 0.3109205 0.0061071 -0.126007 0.0059204 0.3169953 -0.1384304 -0.0738309 -0.1045465 0.5695576 -0.7200178 0.0496891 0.1650359 0.0506679 -0.6499243 -0.0063147 0.1487612 0.0283895 -0.9804882 0.4678144 -0.2011823 -0.1384407 -0.174851 0.5082253 0.0964115 -0.0938188 0.0760108 0.3173044 0.4463496 0.1262215 0.0090378 0.095641 0.3856063 -0.0520089 0.0071181 -0.0421833 0.296689 -0.7617946 -0.0108335 -0.1004491 -0.0112603 -0.5954159 -0.2003853 -0.0918004 -0.1928726 -0.6921158 0.3838524 -0.1217057 -0.104211 -0.1548663 0.3692059 0.1735581 -0.0763446 0.127517 0.4584293 0.2588519 -0.0515732 0.0310116 -0.0160124 0.2727345 0.0566605 0.025391 0.0891176 0.3362198 1.9649387 0.0104288 -0.0726909 0.0583822 1.7625487 0.0697654 -0.0956205 0.1559749 1.8907278 -0.9515286 0.2770303 -0.0825853 0.2973868 -0.7322106 0.0617394 -0.0876237 0.0344643 -0.524094 -1.0361159 -0.2527249 -0.0842832 -0.2746136 -0.5844463 -0.0712967 -0.104831 -0.0958527 -0.5009809 -0.6901556 -0.0843744 0.2293402 -0.1178378 -0.6966674 0.1294405 0.2667144 0.122654 -0.9849531 78.6802465|1.0499007|70.1123474|0.3201101|3.7269465|76.9672209 -0.000016878 -0.000003759 0.000008621 -0.000017837 0.000012360 0.000002810 0.000019818 -0.000004310 -0.000020821 0.000005021 -0.000015992 -0.000003154 -0.000011933 -0.000051380 -0.000009360 0.000014737 0.000010183 -0.000006855 -0.000020849 -0.000002376 0.000010074 0.000019408 0.000008443 0.000005569 -0.000000536 0.000015125 0.000001593 0.000007243 0.000002796 0.000009710 0.000021022 0.000002543 -0.000014101 -0.000009804 -0.000000050 0.000003380 -0.000033713 -0.000002052 -0.000013907 -0.000003930 -0.000000309 0.000002471 0.000039812 0.000019757 0.000008675 -0.000010711 -0.000003141 -0.000004935 -0.000002478 0.000009187 0.000019877 -0.000002318 0.000005659 0.000001121 -0.000014023 0.000029246 0.000034574 0.000006271 -0.000024569 -0.000032091 0.000004436 -0.000000779 -0.000004872 -0.000006407 0.000013603 -0.000053002 0.000022347 -0.000014934 0.000013257 0.000006654 0.000003342 0.000005611 -0.000015351 -0.000008594 0.000035754 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1801,1.9875,1.6165;.8833,1.4877,2.1659;.5365,2.0997,.6577;2.0663,-.1569,2.15;2.4221,-.1041,-1.6101;1.7412,-.6124,-2.122;-1.7828,.5036,1.1439;-.661,1.3907,1.5053;3.2179,-.0685,-2.1498;-2.6842,.7485,1.3698;2.005,.637,2.7529;2.0348,.3311,3.6636;1.9369,-1.2511,.9343;1.0005,-1.4412,.7555;2.2882,-.9186,.0886;.8107,2.0497,-.8453;1.5178,1.427,-1.1113;-.0035,1.6467,-1.1923;.3214,-1.3271,-2.7242;-.4021,-.8287,-2.3028;.16,-2.2453,-2.4829;-1.752,-.426,.0144;-.7587,-1.4124,.2465;-2.9903,-.9863,-.2124;-1.3218,.2856,-1.1866; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1801,1.9875,1.6165;.8833,1.4877,2.1659;.5365,2.0997,.6577;2.0663,-.1569,2.15;2.4221,-.1041,-1.6101;1.7412,-.6124,-2.122;-1.7828,.5036,1.1439;-.661,1.3907,1.5053;3.2179,-.0685,-2.1498;-2.6842,.7485,1.3698;2.005,.637,2.7529;2.0348,.3311,3.6636;1.9369,-1.2511,.9343;1.0005,-1.4412,.7555;2.2882,-.9186,.0886;.8107,2.0497,-.8453;1.5178,1.427,-1.1113;-.0035,1.6467,-1.1923;.3214,-1.3271,-2.7242;-.4021,-.8287,-2.3028;.16,-2.2453,-2.4829;-1.752,-.426,.0144;-.7587,-1.4124,.2465;-2.9903,-.9863,-.2124;-1.3218,.2856,-1.1866; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.0359344902 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0265365396 0.000000 1.022794 0.000000 1.028997 1.664190 0.000000 2.905273 2.025937 3.107963 0.000000 4.451049 4.377188 3.681725 3.777210 0.000000 4.813817 4.851070 4.066170 4.308512 0.992053 0.000000 2.505606 3.020074 2.857023 4.032878 5.063086 4.932565 0.000000 1.037316 1.682477 1.629435 3.201403 4.630949 4.789636 1.475065 0.000000 5.257430 5.147619 4.446760 4.452228 0.962248 1.573959 6.015240 5.525905 0.000000 3.130486 3.729202 3.564415 4.898528 5.973322 5.799020 0.960979 2.126931 6.920256 0.000000 2.538797 1.525288 2.947208 0.998750 4.445085 5.039411 4.117525 3.038466 5.099592 4.890167 0.000000 3.220872 2.215104 3.795824 1.590675 5.305765 5.869426 4.577412 3.612257 5.946060 5.263507 0.961143 0.000000 3.747010 3.182448 3.642197 1.640705 2.832841 3.128500 4.118158 3.748921 3.542804 5.053962 2.622366 3.156285 0.000000 3.629051 3.252919 3.572476 2.174922 3.066707 3.084715 3.417537 3.367828 3.904114 4.329956 3.052508 3.559282 0.972173 0.000000 3.901789 3.475545 3.535927 2.208785 1.888629 2.297819 4.439555 4.004759 2.568583 5.398660 3.098167 3.795625 0.974263 1.541482 0.000000 2.542079 3.064136 1.528688 3.926552 2.796507 3.095598 3.615731 2.850589 3.461726 4.337493 4.045968 4.978240 3.915508 3.845138 3.444797 0.000000 3.089374 3.338623 2.131854 3.666837 1.846883 2.287106 4.102706 3.405159 2.491151 4.926700 3.974143 4.926276 3.395994 3.461092 2.745105 0.979000 0.000000 2.835330 3.476959 1.979702 4.325252 3.020489 3.001980 3.151233 2.788363 3.773116 3.815364 4.540732 5.428184 4.084723 3.786375 3.670644 0.972443 1.539158 0.000000 5.463295 5.670245 4.819337 5.307685 2.673914 1.699711 4.768786 5.122508 3.209901 5.486560 6.057274 6.818310 4.000035 3.547110 3.456445 3.895132 3.408472 3.360884 0.000000 4.861147 5.194956 4.268592 5.135374 2.996838 2.161722 3.944803 4.415276 3.702114 4.602576 5.788175 6.548460 4.016058 3.419873 3.600700 3.446751 3.192760 2.742184 0.974377 0.000000 5.892530 6.005845 5.374397 5.427669 3.234826 2.301496 4.948201 5.458975 3.768359 5.647593 6.255061 6.923372 3.977891 3.440944 3.592004 4.642445 4.148624 4.103668 0.963042 1.534665 0.000000 3.482075 3.903375 3.468459 4.383278 4.490682 4.098998 1.463202 2.591052 5.432529 2.021246 4.769157 5.313222 3.890441 3.025878 4.070885 3.665514 3.923352 2.968117 3.551215 2.711870 3.633479 0.000000 3.783796 3.845860 3.765761 3.630462 3.908453 3.535427 2.350563 3.074289 4.833405 3.104614 4.256758 4.745543 2.786656 1.831509 3.090713 3.954885 3.884342 3.463860 3.162112 2.639529 2.997902 1.418982 0.000000 4.715937 5.175168 4.766403 5.642614 5.659177 5.116010 2.348999 3.745193 6.567972 2.367869 6.031754 6.481658 5.065895 4.131617 5.287600 4.905658 5.191817 4.100469 4.170461 3.330715 4.082211 1.377948 2.317866 0.000000 3.606865 4.188916 3.185184 4.775809 3.787894 3.326167 2.385680 2.984016 4.654281 2.933535 5.168290 5.898640 4.180845 3.485196 4.013603 2.788516 3.061297 1.894835 2.768603 1.825791 3.206508 1.460863 2.292226 2.313189 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.494,-1.7258,1.1312;2.1827,-1.617,.3828;1.3574,-.8112,1.5824;2.6402,-.4777,-1.2287;1.1314,2.6312,.2963;.1697,2.7882,.1103;-.7993,-2.0478,.1745;.5674,-1.9458,.72;1.534,3.4889,.4637;-1.3541,-2.7995,.3994;3.1249,-1.2035,-.7431;3.4955,-1.8091,-1.3909;1.6109,.7012,-1.7212;.6982,.3662,-1.7254;1.5924,1.4633,-1.1146;.8406,.5258,2.1138;1.1008,1.3052,1.5815;-.1183,.4501,1.9709;-1.5048,2.6573,-.1507;-1.7415,1.7827,.2077;-1.8025,2.6361,-1.0663;-1.6052,-.8918,-.2195;-.9813,-.2366,-1.3127;-2.9021,-1.2557,-.5099;-1.6143,.0848,.8669; 0.7353876 0.6087223 0.4705223 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.54D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032926169649 -860.032926170 1 8.574108283740e+02 -3.680216381788e+03 1.142763229294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT47.200S Mon Apr 24 22:27:08 2023 -24.65321 -24.64705 -24.63429 -19.19277 -19.16062 -19.15383 -19.15136 -19.15046 -19.14181 -19.13418 -6.86142 -1.20110 -1.15858 -1.15519 -1.10046 -1.05487 -1.04564 -1.04016 -1.03412 -1.02569 -1.01989 -0.60736 -0.59284 -0.58850 -0.57762 -0.57026 -0.56095 -0.55862 -0.54924 -0.52834 -0.50483 -0.49920 -0.46733 -0.46020 -0.43857 -0.43230 -0.42414 -0.42048 -0.41407 -0.40877 -0.39389 -0.39329 -0.38913 -0.36995 -0.36482 -0.35653 -0.35460 -0.34854 -0.34515 -0.33866 -0.33257 -0.01916 0.00156 0.01520 0.02535 0.04048 0.06175 0.06907 0.08162 0.08658 0.09897 0.11220 0.11458 0.12174 0.13249 0.13593 0.13850 0.14027 0.14444 0.16022 0.16938 0.17282 0.17956 0.18280 0.18746 0.20530 0.20752 0.21873 0.22103 0.22660 0.23044 0.23241 0.23418 0.24263 0.24752 0.25339 0.25617 0.25850 0.26914 0.27844 0.28759 0.28912 0.29443 0.30716 0.30819 0.31550 0.31863 0.32844 0.33969 0.34508 0.36338 0.36535 0.37292 0.39296 0.41374 0.42507 0.43784 0.43894 0.45456 0.46403 0.47626 0.48308 0.49462 0.51019 0.51785 0.52811 0.53136 0.53920 0.54241 0.56272 0.57082 0.58730 0.59385 0.59999 0.60685 0.62773 0.64585 0.64953 0.65633 0.67454 0.75712 0.90939 0.92218 0.93713 0.94779 0.95853 0.96226 0.97144 0.97693 0.98372 0.99426 1.00019 1.01544 1.03537 1.04512 1.05197 1.05959 1.06522 1.07760 1.08262 1.08775 1.09766 1.11829 1.17509 1.19648 1.22898 1.24160 1.25348 1.27066 1.27242 1.30218 1.31206 1.33716 1.33960 1.34754 1.35342 1.35955 1.37478 1.38881 1.39127 1.39544 1.40349 1.41131 1.42309 1.44327 1.45211 1.47166 1.47634 1.48903 1.49445 1.50774 1.52383 1.53487 1.55275 1.56650 1.57962 1.58514 1.59766 1.62442 1.64296 1.66309 1.68626 1.70229 1.73746 1.74812 1.76167 1.78546 1.82227 1.84338 1.87214 1.96723 2.00405 2.01204 2.03835 2.04935 2.07261 2.07712 2.13415 2.14794 2.17523 2.20442 2.23881 2.25293 2.26276 2.29525 2.29864 2.33132 2.36218 2.37339 2.40940 2.43180 2.47462 2.50525 2.52533 2.58790 2.60281 2.64286 2.67113 2.70127 2.71498 2.73500 2.74984 2.78748 2.83247 2.87900 3.04943 3.06930 3.08488 3.10448 3.10874 3.11565 3.12112 3.13786 3.14447 3.15603 3.16820 3.20678 3.23195 3.25269 3.27324 3.28879 3.30285 3.31905 3.34064 3.35751 3.49014 3.56699 3.64919 3.66777 3.67150 3.71902 3.75015 3.78312 3.80297 3.80630 3.81584 3.82614 3.84416 3.85260 3.86525 3.87856 3.87987 3.88472 3.89234 3.90182 3.92305 3.93957 3.94462 3.98264 4.09183 4.22813 4.23598 4.36569 4.64409 4.67631 4.93773 4.95910 4.98099 4.99431 5.00229 5.02535 5.09325 5.24026 5.33073 5.37467 5.39155 5.40225 5.46151 5.54116 5.60739 5.62860 5.64140 5.65037 5.70107 5.72195 5.78259 6.32132 6.33614 6.38151 6.41812 6.44277 6.46016 6.54491 6.62075 6.67682 14.54713 49.83984 49.86996 49.88848 49.89822 49.91741 49.93406 49.93529 66.84284 66.84850 66.85145 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.629667 0.480273 0.420178 0.394683 -0.770571 0.413113 -0.826767 0.491588 0.315855 0.316193 -0.688572 0.289229 -0.572055 0.272710 0.337554 -0.585829 0.374635 0.276420 -0.563797 0.286305 0.267534 0.964938 -0.444295 -0.345849 -0.473804 0.00000 3.2110 0.5843 -0.2983 3.2774 -73.4523 -51.2865 -73.0180 -1.5967 -3.4800 -0.4720 -7.5334 14.6324 -7.0991 -1.5967 -3.4800 -0.4720 28.6786 9.1566 -10.8184 21.1272 -0.6349 -12.4290 -6.9799 -2.9729 -5.8007 29.1300 -1380.1484 -875.0573 -589.1764 -72.2060 -53.3210 112.2779 -0.8842 -15.1573 8.1188 -328.8956 -291.5022 -253.3605 26.1456 -4.5938 -34.8518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0329262 RMSD=2.330e-09 Dipole=1.1774213,0.2166054,0.4789036 Quadrupole=-0.9903991,-5.101432,6.0918311,-4.6000806,-5.7322185,3.307205 PG=C01 [X(B1F3H14O7)] 0 0.1801214663 1.9874508602 1.6165094954 0 0.883305658 1.4876792708 2.1659340794 0 0.536453655 2.0996614166 0.6577228195 0 2.0663439132 -0.1568834081 2.1499950982 0 2.4221192141 -0.1040989731 -1.610051864 0 1.7411875539 -0.6124305187 -2.1220093127 0 -1.7827712818 0.5036104075 1.1439313011 0 -0.6610153129 1.3906649563 1.5053370971 0 3.2179262859 -0.0685398054 -2.1498175059 0 -2.6841517972 0.7484890421 1.3698240508 0 2.0050182137 0.6369739151 2.7529311303 0 2.0348291614 0.3311371374 3.6636294083 0 1.9369363801 -1.2511188026 0.9343403701 0 1.0004565161 -1.4412048313 0.7554748333 0 2.2882491135 -0.9186370257 0.0886313241 0 0.8106622162 2.0497057281 -0.8453407803 0 1.517756116 1.4270253618 -1.1112900699 0 -0.0034941238 1.6466755405 -1.1922718539 0 0.3214372767 -1.3270868061 -2.7241660505 0 -0.4020773293 -0.8286751512 -2.3028309995 0 0.159953521 -2.2453245647 -2.482895432 0 -1.7520413331 -0.426042427 0.0144349623 0 -0.7586816557 -1.4123889893 0.2465269569 0 -2.9903392037 -0.9862962708 -0.2124443527 0 -1.3218025969 0.2856359629 -1.1866184549 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1801,1.9875,1.6165;.8833,1.4877,2.1659;.5365,2.0997,.6577;2.0663,-.1569,2.15;2.4221,-.1041,-1.6101;1.7412,-.6124,-2.122;-1.7828,.5036,1.1439;-.661,1.3907,1.5053;3.2179,-.0685,-2.1498;-2.6842,.7485,1.3698;2.005,.637,2.7529;2.0348,.3311,3.6636;1.9369,-1.2511,.9343;1.0005,-1.4412,.7555;2.2882,-.9186,.0886;.8107,2.0497,-.8453;1.5178,1.427,-1.1113;-.0035,1.6467,-1.1923;.3214,-1.3271,-2.7242;-.4021,-.8287,-2.3028;.16,-2.2453,-2.4829;-1.752,-.426,.0144;-.7587,-1.4124,.2465;-2.9903,-.9863,-.2124;-1.3218,.2856,-1.1866; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.0359344902 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0265365396 0.000000 1.022794 0.000000 1.028997 1.664190 0.000000 2.905273 2.025937 3.107963 0.000000 4.451049 4.377188 3.681725 3.777210 0.000000 4.813817 4.851070 4.066170 4.308512 0.992053 0.000000 2.505606 3.020074 2.857023 4.032878 5.063086 4.932565 0.000000 1.037316 1.682477 1.629435 3.201403 4.630949 4.789636 1.475065 0.000000 5.257430 5.147619 4.446760 4.452228 0.962248 1.573959 6.015240 5.525905 0.000000 3.130486 3.729202 3.564415 4.898528 5.973322 5.799020 0.960979 2.126931 6.920256 0.000000 2.538797 1.525288 2.947208 0.998750 4.445085 5.039411 4.117525 3.038466 5.099592 4.890167 0.000000 3.220872 2.215104 3.795824 1.590675 5.305765 5.869426 4.577412 3.612257 5.946060 5.263507 0.961143 0.000000 3.747010 3.182448 3.642197 1.640705 2.832841 3.128500 4.118158 3.748921 3.542804 5.053962 2.622366 3.156285 0.000000 3.629051 3.252919 3.572476 2.174922 3.066707 3.084715 3.417537 3.367828 3.904114 4.329956 3.052508 3.559282 0.972173 0.000000 3.901789 3.475545 3.535927 2.208785 1.888629 2.297819 4.439555 4.004759 2.568583 5.398660 3.098167 3.795625 0.974263 1.541482 0.000000 2.542079 3.064136 1.528688 3.926552 2.796507 3.095598 3.615731 2.850589 3.461726 4.337493 4.045968 4.978240 3.915508 3.845138 3.444797 0.000000 3.089374 3.338623 2.131854 3.666837 1.846883 2.287106 4.102706 3.405159 2.491151 4.926700 3.974143 4.926276 3.395994 3.461092 2.745105 0.979000 0.000000 2.835330 3.476959 1.979702 4.325252 3.020489 3.001980 3.151233 2.788363 3.773116 3.815364 4.540732 5.428184 4.084723 3.786375 3.670644 0.972443 1.539158 0.000000 5.463295 5.670245 4.819337 5.307685 2.673914 1.699711 4.768786 5.122508 3.209901 5.486560 6.057274 6.818310 4.000035 3.547110 3.456445 3.895132 3.408472 3.360884 0.000000 4.861147 5.194956 4.268592 5.135374 2.996838 2.161722 3.944803 4.415276 3.702114 4.602576 5.788175 6.548460 4.016058 3.419873 3.600700 3.446751 3.192760 2.742184 0.974377 0.000000 5.892530 6.005845 5.374397 5.427669 3.234826 2.301496 4.948201 5.458975 3.768359 5.647593 6.255061 6.923372 3.977891 3.440944 3.592004 4.642445 4.148624 4.103668 0.963042 1.534665 0.000000 3.482075 3.903375 3.468459 4.383278 4.490682 4.098998 1.463202 2.591052 5.432529 2.021246 4.769157 5.313222 3.890441 3.025878 4.070885 3.665514 3.923352 2.968117 3.551215 2.711870 3.633479 0.000000 3.783796 3.845860 3.765761 3.630462 3.908453 3.535427 2.350563 3.074289 4.833405 3.104614 4.256758 4.745543 2.786656 1.831509 3.090713 3.954885 3.884342 3.463860 3.162112 2.639529 2.997902 1.418982 0.000000 4.715937 5.175168 4.766403 5.642614 5.659177 5.116010 2.348999 3.745193 6.567972 2.367869 6.031754 6.481658 5.065895 4.131617 5.287600 4.905658 5.191817 4.100469 4.170461 3.330715 4.082211 1.377948 2.317866 0.000000 3.606865 4.188916 3.185184 4.775809 3.787894 3.326167 2.385680 2.984016 4.654281 2.933535 5.168290 5.898640 4.180845 3.485196 4.013603 2.788516 3.061297 1.894835 2.768603 1.825791 3.206508 1.460863 2.292226 2.313189 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.494,-1.7258,1.1312;2.1827,-1.617,.3828;1.3574,-.8112,1.5824;2.6402,-.4777,-1.2287;1.1314,2.6312,.2963;.1697,2.7882,.1103;-.7993,-2.0478,.1745;.5674,-1.9458,.72;1.534,3.4889,.4637;-1.3541,-2.7995,.3994;3.1249,-1.2035,-.7431;3.4955,-1.8091,-1.3909;1.6109,.7012,-1.7212;.6982,.3662,-1.7254;1.5924,1.4633,-1.1146;.8406,.5258,2.1138;1.1008,1.3052,1.5815;-.1183,.4501,1.9709;-1.5048,2.6573,-.1507;-1.7415,1.7827,.2077;-1.8025,2.6361,-1.0663;-1.6052,-.8918,-.2195;-.9813,-.2366,-1.3127;-2.9021,-1.2557,-.5099;-1.6143,.0848,.8669; 0.7353876 0.6087223 0.4705223 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.54D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032926169650 -860.032926170 1 8.574108283740e+02 -3.680216381788e+03 1.142763229294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6921 161.18 0.0215 0.000 51 52 0.69196 -859.750245574 2 Singlet-A 7.8292 158.36 0.0175 0.000 50 52 0.64074 50 53 -0.25262 50 54 -0.10502 3 Singlet-A 7.9318 156.31 0.0582 0.000 49 52 0.64081 49 53 0.22258 49 54 -0.10413 4 Singlet-A 8.1114 152.85 0.0089 0.000 46 52 -0.23054 48 52 0.63368 5 Singlet-A 8.2086 151.04 0.0857 0.000 46 52 0.59435 46 53 0.18494 46 55 0.11215 47 52 0.11303 48 52 0.26153 6 Singlet-A 8.2649 150.01 0.0471 0.000 46 52 -0.11441 47 52 0.58234 47 53 -0.14020 47 54 0.23404 51 53 -0.19755 7 Singlet-A 8.3813 147.93 0.0031 0.000 50 52 0.27861 50 53 0.57079 50 54 0.14819 51 53 -0.19436 8 Singlet-A 8.4388 146.92 0.0112 0.000 47 52 0.18595 50 53 0.19688 51 53 0.60541 51 54 -0.17272 51 55 0.10118 9 Singlet-A 8.6247 143.76 0.0115 0.000 45 52 0.66563 45 53 -0.17807 10 Singlet-A 8.7330 141.97 0.0192 0.000 44 52 -0.38305 51 53 0.16138 51 54 0.53203 11 Singlet-A 8.7562 141.60 0.0051 0.000 44 52 0.35325 49 52 -0.20468 49 53 0.44825 49 54 -0.11735 49 55 -0.15391 51 54 0.24282 12 Singlet-A 8.7650 141.45 0.0009 0.000 44 52 0.43470 49 52 0.17380 49 53 -0.37844 49 55 0.10973 51 54 0.25937 13 Singlet-A 8.8540 140.03 0.0035 0.000 48 53 0.64148 50 54 0.18998 14 Singlet-A 8.8911 139.45 0.0023 0.000 47 52 -0.10687 47 53 -0.14543 48 53 -0.23525 50 53 -0.16262 50 54 0.58769 15 Singlet-A 8.9477 138.57 0.0134 0.000 47 52 0.24810 47 53 0.41957 47 54 -0.34302 47 55 0.14002 50 54 0.23696 51 54 0.11692 51 55 0.10847 16 Singlet-A 8.9896 137.92 0.0095 0.000 46 52 0.15429 46 53 -0.27633 49 53 -0.18097 49 54 -0.24833 49 55 -0.30350 51 55 0.38374 17 Singlet-A 9.0187 137.48 0.0054 0.000 46 53 0.14095 49 53 0.13680 49 54 0.20780 49 55 0.23853 51 55 0.55305 18 Singlet-A 9.0476 137.03 0.0026 0.000 46 52 -0.17331 46 53 0.49250 46 55 0.16001 49 53 -0.15671 49 54 -0.23657 49 55 -0.24102 19 Singlet-A 9.1763 135.11 0.0356 0.000 43 52 0.16560 45 52 0.18301 45 53 0.61263 45 54 0.13101 20 Singlet-A 9.2110 134.60 0.0035 0.000 43 52 0.15328 45 53 -0.15232 47 53 0.40734 47 54 0.28790 48 54 -0.39552 PT3111.100S Mon Apr 24 22:33:40 2023 -24.65321 -24.64705 -24.63429 -19.19277 -19.16062 -19.15383 -19.15136 -19.15046 -19.14181 -19.13418 -6.86142 -1.20110 -1.15858 -1.15519 -1.10046 -1.05487 -1.04564 -1.04016 -1.03412 -1.02569 -1.01989 -0.60736 -0.59284 -0.58850 -0.57762 -0.57026 -0.56095 -0.55862 -0.54924 -0.52834 -0.50483 -0.49920 -0.46733 -0.46020 -0.43857 -0.43230 -0.42414 -0.42048 -0.41407 -0.40877 -0.39389 -0.39329 -0.38913 -0.36995 -0.36482 -0.35653 -0.35460 -0.34854 -0.34515 -0.33866 -0.33257 -0.01916 0.00156 0.01520 0.02535 0.04048 0.06175 0.06907 0.08162 0.08658 0.09897 0.11220 0.11458 0.12174 0.13249 0.13593 0.13850 0.14027 0.14444 0.16022 0.16938 0.17282 0.17956 0.18280 0.18746 0.20530 0.20752 0.21873 0.22103 0.22660 0.23044 0.23241 0.23418 0.24263 0.24752 0.25339 0.25617 0.25850 0.26914 0.27844 0.28759 0.28912 0.29443 0.30716 0.30819 0.31550 0.31863 0.32844 0.33969 0.34508 0.36338 0.36535 0.37292 0.39296 0.41374 0.42507 0.43784 0.43894 0.45456 0.46403 0.47626 0.48308 0.49462 0.51019 0.51785 0.52811 0.53136 0.53920 0.54241 0.56272 0.57082 0.58730 0.59385 0.59999 0.60685 0.62773 0.64585 0.64953 0.65633 0.67454 0.75712 0.90939 0.92218 0.93713 0.94779 0.95853 0.96226 0.97144 0.97693 0.98372 0.99426 1.00019 1.01544 1.03537 1.04512 1.05197 1.05959 1.06522 1.07760 1.08262 1.08775 1.09766 1.11829 1.17509 1.19648 1.22898 1.24160 1.25348 1.27066 1.27242 1.30218 1.31206 1.33716 1.33960 1.34754 1.35342 1.35955 1.37478 1.38881 1.39127 1.39544 1.40349 1.41131 1.42309 1.44327 1.45211 1.47166 1.47634 1.48903 1.49445 1.50774 1.52383 1.53487 1.55275 1.56650 1.57962 1.58514 1.59766 1.62442 1.64296 1.66309 1.68626 1.70229 1.73746 1.74812 1.76167 1.78546 1.82227 1.84338 1.87214 1.96723 2.00405 2.01204 2.03835 2.04935 2.07261 2.07712 2.13415 2.14794 2.17523 2.20442 2.23881 2.25293 2.26276 2.29525 2.29864 2.33132 2.36218 2.37339 2.40940 2.43180 2.47462 2.50525 2.52533 2.58790 2.60281 2.64286 2.67113 2.70127 2.71498 2.73500 2.74984 2.78748 2.83247 2.87900 3.04943 3.06930 3.08488 3.10448 3.10874 3.11565 3.12112 3.13786 3.14447 3.15603 3.16820 3.20678 3.23195 3.25269 3.27324 3.28879 3.30285 3.31905 3.34064 3.35751 3.49014 3.56699 3.64919 3.66777 3.67150 3.71902 3.75015 3.78312 3.80297 3.80630 3.81584 3.82614 3.84416 3.85260 3.86525 3.87856 3.87987 3.88472 3.89234 3.90182 3.92305 3.93957 3.94462 3.98264 4.09183 4.22813 4.23598 4.36569 4.64409 4.67631 4.93773 4.95910 4.98099 4.99431 5.00229 5.02535 5.09325 5.24026 5.33073 5.37467 5.39155 5.40225 5.46151 5.54116 5.60739 5.62860 5.64140 5.65037 5.70107 5.72195 5.78259 6.32132 6.33614 6.38151 6.41812 6.44277 6.46016 6.54491 6.62075 6.67682 14.54713 49.83984 49.86996 49.88848 49.89822 49.91741 49.93406 49.93529 66.84284 66.84850 66.85145 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.629667 0.480273 0.420178 0.394683 -0.770571 0.413113 -0.826767 0.491588 0.315855 0.316193 -0.688572 0.289229 -0.572055 0.272710 0.337554 -0.585829 0.374635 0.276420 -0.563797 0.286305 0.267534 0.964938 -0.444295 -0.345849 -0.473804 -0.00000 3.2110 0.5843 -0.2983 3.2774 -73.4523 -51.2865 -73.0180 -1.5967 -3.4800 -0.4720 -7.5334 14.6324 -7.0991 -1.5967 -3.4800 -0.4720 28.6786 9.1566 -10.8184 21.1272 -0.6349 -12.4290 -6.9799 -2.9729 -5.8007 29.1300 -1380.1484 -875.0573 -589.1764 -72.2060 -53.3210 112.2779 -0.8842 -15.1573 8.1188 -328.8956 -291.5022 -253.3605 26.1456 -4.5938 -34.8518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0329262 RMSD=2.330e-09 PG=C01 [X(B1F3H14O7)] 0 0.1801214663 1.9874508602 1.6165094954 0 0.883305658 1.4876792708 2.1659340794 0 0.536453655 2.0996614166 0.6577228195 0 2.0663439132 -0.1568834081 2.1499950982 0 2.4221192141 -0.1040989731 -1.610051864 0 1.7411875539 -0.6124305187 -2.1220093127 0 -1.7827712818 0.5036104075 1.1439313011 0 -0.6610153129 1.3906649563 1.5053370971 0 3.2179262859 -0.0685398054 -2.1498175059 0 -2.6841517972 0.7484890421 1.3698240508 0 2.0050182137 0.6369739151 2.7529311303 0 2.0348291614 0.3311371374 3.6636294083 0 1.9369363801 -1.2511188026 0.9343403701 0 1.0004565161 -1.4412048313 0.7554748333 0 2.2882491135 -0.9186370257 0.0886313241 0 0.8106622162 2.0497057281 -0.8453407803 0 1.517756116 1.4270253618 -1.1112900699 0 -0.0034941238 1.6466755405 -1.1922718539 0 0.3214372767 -1.3270868061 -2.7241660505 0 -0.4020773293 -0.8286751512 -2.3028309995 0 0.159953521 -2.2453245647 -2.482895432 0 -1.7520413331 -0.426042427 0.0144349623 0 -0.7586816557 -1.4123889893 0.2465269569 0 -2.9903392037 -0.9862962708 -0.2124443527 0 -1.3218025969 0.2856359629 -1.1866184549 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1801,1.9875,1.6165;.8833,1.4877,2.1659;.5365,2.0997,.6577;2.0663,-.1569,2.15;2.4221,-.1041,-1.6101;1.7412,-.6124,-2.122;-1.7828,.5036,1.1439;-.661,1.3907,1.5053;3.2179,-.0685,-2.1498;-2.6842,.7485,1.3698;2.005,.637,2.7529;2.0348,.3311,3.6636;1.9369,-1.2511,.9343;1.0005,-1.4412,.7555;2.2882,-.9186,.0886;.8107,2.0497,-.8453;1.5178,1.427,-1.1113;-.0035,1.6467,-1.1923;.3214,-1.3271,-2.7242;-.4021,-.8287,-2.3028;.16,-2.2453,-2.4829;-1.752,-.426,.0144;-.7587,-1.4124,.2465;-2.9903,-.9863,-.2124;-1.3218,.2856,-1.1866; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 820.0359344902 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0265365396 0.000000 1.022794 0.000000 1.028997 1.664190 0.000000 2.905273 2.025937 3.107963 0.000000 4.451049 4.377188 3.681725 3.777210 0.000000 4.813817 4.851070 4.066170 4.308512 0.992053 0.000000 2.505606 3.020074 2.857023 4.032878 5.063086 4.932565 0.000000 1.037316 1.682477 1.629435 3.201403 4.630949 4.789636 1.475065 0.000000 5.257430 5.147619 4.446760 4.452228 0.962248 1.573959 6.015240 5.525905 0.000000 3.130486 3.729202 3.564415 4.898528 5.973322 5.799020 0.960979 2.126931 6.920256 0.000000 2.538797 1.525288 2.947208 0.998750 4.445085 5.039411 4.117525 3.038466 5.099592 4.890167 0.000000 3.220872 2.215104 3.795824 1.590675 5.305765 5.869426 4.577412 3.612257 5.946060 5.263507 0.961143 0.000000 3.747010 3.182448 3.642197 1.640705 2.832841 3.128500 4.118158 3.748921 3.542804 5.053962 2.622366 3.156285 0.000000 3.629051 3.252919 3.572476 2.174922 3.066707 3.084715 3.417537 3.367828 3.904114 4.329956 3.052508 3.559282 0.972173 0.000000 3.901789 3.475545 3.535927 2.208785 1.888629 2.297819 4.439555 4.004759 2.568583 5.398660 3.098167 3.795625 0.974263 1.541482 0.000000 2.542079 3.064136 1.528688 3.926552 2.796507 3.095598 3.615731 2.850589 3.461726 4.337493 4.045968 4.978240 3.915508 3.845138 3.444797 0.000000 3.089374 3.338623 2.131854 3.666837 1.846883 2.287106 4.102706 3.405159 2.491151 4.926700 3.974143 4.926276 3.395994 3.461092 2.745105 0.979000 0.000000 2.835330 3.476959 1.979702 4.325252 3.020489 3.001980 3.151233 2.788363 3.773116 3.815364 4.540732 5.428184 4.084723 3.786375 3.670644 0.972443 1.539158 0.000000 5.463295 5.670245 4.819337 5.307685 2.673914 1.699711 4.768786 5.122508 3.209901 5.486560 6.057274 6.818310 4.000035 3.547110 3.456445 3.895132 3.408472 3.360884 0.000000 4.861147 5.194956 4.268592 5.135374 2.996838 2.161722 3.944803 4.415276 3.702114 4.602576 5.788175 6.548460 4.016058 3.419873 3.600700 3.446751 3.192760 2.742184 0.974377 0.000000 5.892530 6.005845 5.374397 5.427669 3.234826 2.301496 4.948201 5.458975 3.768359 5.647593 6.255061 6.923372 3.977891 3.440944 3.592004 4.642445 4.148624 4.103668 0.963042 1.534665 0.000000 3.482075 3.903375 3.468459 4.383278 4.490682 4.098998 1.463202 2.591052 5.432529 2.021246 4.769157 5.313222 3.890441 3.025878 4.070885 3.665514 3.923352 2.968117 3.551215 2.711870 3.633479 0.000000 3.783796 3.845860 3.765761 3.630462 3.908453 3.535427 2.350563 3.074289 4.833405 3.104614 4.256758 4.745543 2.786656 1.831509 3.090713 3.954885 3.884342 3.463860 3.162112 2.639529 2.997902 1.418982 0.000000 4.715937 5.175168 4.766403 5.642614 5.659177 5.116010 2.348999 3.745193 6.567972 2.367869 6.031754 6.481658 5.065895 4.131617 5.287600 4.905658 5.191817 4.100469 4.170461 3.330715 4.082211 1.377948 2.317866 0.000000 3.606865 4.188916 3.185184 4.775809 3.787894 3.326167 2.385680 2.984016 4.654281 2.933535 5.168290 5.898640 4.180845 3.485196 4.013603 2.788516 3.061297 1.894835 2.768603 1.825791 3.206508 1.460863 2.292226 2.313189 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.494,-1.7258,1.1312;2.1827,-1.617,.3828;1.3574,-.8112,1.5824;2.6402,-.4777,-1.2287;1.1314,2.6312,.2963;.1697,2.7882,.1103;-.7993,-2.0478,.1745;.5674,-1.9458,.72;1.534,3.4889,.4637;-1.3541,-2.7995,.3994;3.1249,-1.2035,-.7431;3.4955,-1.8091,-1.3909;1.6109,.7012,-1.7212;.6982,.3662,-1.7254;1.5924,1.4633,-1.1146;.8406,.5258,2.1138;1.1008,1.3052,1.5815;-.1183,.4501,1.9709;-1.5048,2.6573,-.1507;-1.7415,1.7827,.2077;-1.8025,2.6361,-1.0663;-1.6052,-.8918,-.2195;-.9813,-.2366,-1.3127;-2.9021,-1.2557,-.5099;-1.6143,.0848,.8669; 0.7353876 0.6087223 0.4705223 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 3.86D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.038532236599 -860.076591091083 -0.038058854484 -860.076787670984 -0.000196579901 -860.077069341574 -0.000281670590 -860.077084419106 -0.000015077531 -860.077085656752 -0.000001237646 -860.077085741990 -0.000000085238 -860.077085755089 -0.000000013099 -860.077085755154 -0.000000000065 -860.077085755237 -0.000000000083 -860.077085755 10 8.572758447155e+02 -3.680449396740e+03 1.143087068319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1490.400S Mon Apr 24 22:37:10 2023 -24.64972 -24.64344 -24.63137 -19.19099 -19.15843 -19.15281 -19.15020 -19.14854 -19.13834 -19.13257 -6.84962 -1.19581 -1.15414 -1.15055 -1.09766 -1.05186 -1.04329 -1.03735 -1.03103 -1.02144 -1.01708 -0.60450 -0.58989 -0.58361 -0.57439 -0.56774 -0.55813 -0.55534 -0.54607 -0.52413 -0.50059 -0.49485 -0.46528 -0.45855 -0.43674 -0.43027 -0.42187 -0.41918 -0.41201 -0.40726 -0.39223 -0.39113 -0.38700 -0.36789 -0.36246 -0.35503 -0.35410 -0.34787 -0.34391 -0.33664 -0.33158 -0.01879 0.00173 0.01499 0.02516 0.04005 0.06064 0.06804 0.08027 0.08542 0.09778 0.11101 0.11377 0.12049 0.13203 0.13422 0.13660 0.13827 0.14367 0.15825 0.16442 0.16958 0.17476 0.17915 0.18421 0.20205 0.20406 0.21327 0.21755 0.22088 0.22238 0.22641 0.23001 0.23497 0.24369 0.24826 0.24970 0.25383 0.26081 0.27329 0.27888 0.28420 0.28793 0.29391 0.29927 0.30199 0.31263 0.31990 0.33093 0.33836 0.34526 0.35258 0.36253 0.38369 0.39054 0.40615 0.41467 0.42182 0.42617 0.42939 0.44022 0.45660 0.46209 0.46825 0.47694 0.48106 0.49001 0.49667 0.51258 0.51861 0.52185 0.53035 0.53573 0.54996 0.55892 0.56403 0.57549 0.57967 0.58449 0.59150 0.61359 0.62562 0.63670 0.63963 0.64733 0.65669 0.67510 0.68027 0.69441 0.70564 0.72084 0.73165 0.74190 0.75345 0.77235 0.77887 0.79416 0.80472 0.81628 0.82305 0.83742 0.84459 0.84907 0.86648 0.87224 0.89137 0.89966 0.90513 0.91688 0.92106 0.93368 0.93931 0.94374 0.95847 0.96124 0.97512 0.97883 0.98855 0.99024 0.99948 1.01026 1.02042 1.02792 1.03297 1.04976 1.05263 1.06866 1.07042 1.08283 1.09108 1.09588 1.10834 1.11432 1.12222 1.13488 1.13832 1.14144 1.15155 1.15918 1.16682 1.18029 1.18766 1.20865 1.21437 1.22656 1.23705 1.24781 1.25835 1.26520 1.27349 1.28323 1.29102 1.30259 1.32261 1.32330 1.32937 1.34514 1.34898 1.35877 1.36037 1.36886 1.38161 1.38639 1.39603 1.40844 1.42397 1.42628 1.43985 1.44793 1.46905 1.47296 1.48976 1.50695 1.51406 1.51896 1.52543 1.54042 1.55211 1.55979 1.56755 1.57014 1.58834 1.60530 1.61523 1.63035 1.63631 1.65176 1.66154 1.67785 1.68364 1.69309 1.70623 1.73325 1.75031 1.76366 1.77769 1.80446 1.81866 1.84012 1.84733 1.85582 1.87715 1.90794 1.92327 1.95993 1.98538 2.00694 2.02074 2.03818 2.10627 2.12223 2.14231 2.16043 2.18770 2.20027 2.22579 2.23129 2.25807 2.26426 2.32326 2.35275 2.36685 2.42296 2.51847 2.55787 2.60129 2.63789 2.67132 2.68625 2.72000 2.72748 2.73658 2.76093 2.78131 2.78188 2.81601 2.82781 2.85662 2.87427 2.92034 2.93459 2.98419 3.00173 3.02590 3.05968 3.12428 3.14314 3.15223 3.17687 3.18737 3.19782 3.23394 3.24557 3.26326 3.29370 3.30026 3.31114 3.31983 3.33142 3.34514 3.37865 3.38862 3.40505 3.41108 3.41693 3.43015 3.43531 3.44749 3.45366 3.46635 3.47598 3.49202 3.49361 3.50324 3.54004 3.55035 3.56027 3.57810 3.60401 3.63182 3.68681 3.76782 3.79155 3.80550 3.88171 3.90689 3.92375 3.94751 3.99009 3.99734 4.02467 4.03720 4.07067 4.08155 4.09087 4.12172 4.13430 4.15619 4.16630 4.17138 4.20466 4.22163 4.25005 4.28744 4.30293 4.32163 4.33375 4.35072 4.36898 4.39123 4.60114 4.60936 4.62254 4.64653 4.65973 4.68201 4.68652 4.69764 4.70375 4.71692 4.72108 4.73775 4.75128 4.76238 4.77451 4.82056 4.82493 4.85496 4.85644 4.86637 4.87684 4.88236 4.90259 4.91714 4.94098 4.95843 4.97873 4.99521 5.02443 5.04762 5.08171 5.08565 5.08863 5.10734 5.11206 5.13651 5.13989 5.14387 5.16353 5.17860 5.18383 5.18679 5.21703 5.23320 5.23659 5.24369 5.25035 5.27610 5.29086 5.30540 5.31831 5.33118 5.35730 5.37293 5.37818 5.38693 5.40442 5.41062 5.41910 5.42899 5.43968 5.45056 5.45453 5.47257 5.50382 5.51591 5.52015 5.53963 5.56573 5.57665 5.58247 5.58440 5.59133 5.59464 5.61733 5.63966 5.67486 5.70535 5.73126 5.74007 5.75546 5.76036 5.78719 5.80344 5.82822 5.84207 5.87617 5.89579 5.92403 6.10910 6.42932 6.49105 6.51197 6.53394 6.55523 6.62767 6.65162 6.65797 6.66182 6.67289 6.69356 6.70744 6.71954 6.73088 6.74112 6.75080 6.80265 6.87351 6.87599 6.90690 6.92567 6.93782 6.95974 6.97296 6.98292 7.00484 7.01844 7.02534 7.04999 7.06676 7.08975 7.09966 7.12295 7.13374 7.18440 7.22562 7.33099 7.38260 7.41164 7.44996 7.46622 7.67773 8.02078 8.07683 14.34085 14.34603 14.36533 14.37227 14.38111 14.38182 14.39178 14.39743 14.40079 14.41530 14.41820 14.42370 14.43134 14.43426 14.44308 14.45315 14.46001 14.46811 14.48640 14.49209 14.57357 14.64067 14.65137 14.65577 14.66224 14.66584 14.68613 14.82519 14.85200 14.97151 15.00912 15.02169 15.05628 15.06701 15.07736 16.01239 19.35416 19.35641 19.36918 19.38315 19.39345 19.39739 19.41072 19.44793 19.45952 19.48172 19.53749 19.56986 19.58910 19.65199 19.68899 49.97710 50.00576 50.00626 50.03486 50.04720 50.05868 50.16512 66.98715 67.06576 67.10241 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.776188 0.531246 0.504494 0.476189 -0.724408 0.458980 -0.899717 0.621615 0.270680 0.241732 -0.722600 0.234974 -0.666132 0.329121 0.337577 -0.635614 0.365583 0.287439 -0.584834 0.311952 0.240993 1.270747 -0.510989 -0.472617 -0.490222 -0.00000 3.3328 0.6071 -0.1704 3.3920 -72.4678 -51.2169 -72.0609 -1.8138 -3.2292 -0.5278 -7.2193 14.0317 -6.8124 -1.8138 -3.2292 -0.5278 30.2422 9.7090 -9.9875 20.7615 -0.4386 -11.5856 -6.2065 -2.9874 -5.2209 27.9679 -1368.2689 -873.0643 -581.0660 -72.6119 -51.4073 106.6185 -0.6758 -13.4489 7.3238 -327.1394 -289.0554 -252.7831 25.0842 -4.0351 -34.0579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0770858 RMSD=2.628e-09 Dipole=1.2165624,0.274571,0.4748484 Quadrupole=-1.1485034,-4.7851354,5.9336387,-4.3709493,-5.4411284,3.3104267 PG=C01 [X(B1F3H14O7)] 0 0.1801214663 1.9874508602 1.6165094954 0 0.883305658 1.4876792708 2.1659340794 0 0.536453655 2.0996614166 0.6577228195 0 2.0663439132 -0.1568834081 2.1499950982 0 2.4221192141 -0.1040989731 -1.610051864 0 1.7411875539 -0.6124305187 -2.1220093127 0 -1.7827712818 0.5036104075 1.1439313011 0 -0.6610153129 1.3906649563 1.5053370971 0 3.2179262859 -0.0685398054 -2.1498175059 0 -2.6841517972 0.7484890421 1.3698240508 0 2.0050182137 0.6369739151 2.7529311303 0 2.0348291614 0.3311371374 3.6636294083 0 1.9369363801 -1.2511188026 0.9343403701 0 1.0004565161 -1.4412048313 0.7554748333 0 2.2882491135 -0.9186370257 0.0886313241 0 0.8106622162 2.0497057281 -0.8453407803 0 1.517756116 1.4270253618 -1.1112900699 0 -0.0034941238 1.6466755405 -1.1922718539 0 0.3214372767 -1.3270868061 -2.7241660505 0 -0.4020773293 -0.8286751512 -2.3028309995 0 0.159953521 -2.2453245647 -2.482895432 0 -1.7520413331 -0.426042427 0.0144349623 0 -0.7586816557 -1.4123889893 0.2465269569 0 -2.9903392037 -0.9862962708 -0.2124443527 0 -1.3218025969 0.2856359629 -1.1866184549