Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 4-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 77 77 324 (5D, 7F) def2SVP 75 75 C1[X(C10H6BF6N3O)] C1[X(C10H6BF6N3O)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 302.9279191999999 0 1 AuxInfo=1/0/N:14,10,12,8,9,1,2,3,20,19,7,23,24,25,21,22,26,4,5,18,6/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,18.2,19.2,21.1/rA:27nC3C3C3N2N2O1B4C3C3C3HC3HC3HHHNCCFFFFFFH/rB:s1;s1;s2;s3;s1;s4s5;;;s8;s8;s9;s9;s10s12;s10;s12;s14;s7s8s9;s3;s2;s19;s19;s20;s20;s20;s19;s7;/rC:-1.7655,0,0;-.9656,-1.2358,0;-.9656,1.2358,0;.3327,-1.2633,0;.3327,1.2633,0;-3.0012,0,0;.9577,0,0;3.1681,-1.1728,0;3.1681,1.1728,0;4.5515,-1.2036,0;2.5296,-2.0594,0;4.5515,1.2036,0;2.5296,2.0594,0;5.2563,0,0;5.0661,-2.1645,-.0001;5.0661,2.1645,0;6.3481,0,0;2.5029,0,0;-1.725,2.5622,.0001;-1.725,-2.5622,0;-.8824,3.5934,.0001;-2.4974,2.6744,-1.0802;-2.4974,-2.6744,-1.0802;-.8824,-3.5934,-.0001;-2.4974,-2.6744,1.0802;-2.4974,2.6744,1.0803;.9251,0,1.1796; /usr/local/CompChem/Gaussian/g16/g16 Output=6_H.log chk=6_H.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 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 12 12 12 14 14 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 19 19 19 19 19 19 1 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 0 0 0 2 2 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 1 1 1 1 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 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 5 7 7 8 8 8 9 9 9 10 10 12 12 14 19 19 19 20 20 20 2 3 6 4 20 5 19 7 7 18 27 10 11 18 12 13 18 14 15 14 16 17 21 22 26 23 24 25 1.4721 1.4721 1.2358 1.2986 1.5284 1.2986 1.5284 1.4095 1.4095 1.5452 1.18 1.3838 1.0926 1.3484 1.3838 1.0926 1.3484 1.3947 1.09 1.3947 1.09 1.0918 1.3317 1.3327 1.3327 1.3327 1.3317 1.3327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 3 1 1 4 1 1 5 2 3 4 4 4 5 5 18 10 10 11 12 12 13 8 8 14 9 9 14 10 10 12 7 7 8 3 3 3 21 21 22 2 2 2 23 23 24 1 1 1 2 2 2 3 3 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 6 6 4 20 20 5 19 19 7 7 5 18 27 18 27 27 11 18 18 13 18 18 14 15 15 14 16 16 12 17 17 8 9 9 21 22 26 22 26 26 23 24 25 24 25 25 114.1731 122.9134 122.9134 124.1298 117.2936 118.5765 124.1298 117.2936 118.5765 115.1065 115.1065 127.3542 116.3229 89.2973 116.3229 89.2973 91.5853 124.4905 120.8319 114.6776 124.4905 120.8319 114.6776 119.0801 119.4375 121.4824 119.0801 119.4375 121.4824 119.296 120.352 120.352 119.56 119.56 120.88 110.9531 111.1643 111.1644 107.5488 107.5488 108.3022 111.1643 110.9531 111.1643 107.5489 108.3022 107.5488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 6 6 2 2 6 6 1 20 1 1 1 4 4 4 1 19 1 1 1 5 5 5 2 2 2 3 3 3 4 4 5 5 27 27 11 11 18 18 10 10 11 11 13 13 18 18 12 12 13 13 8 8 15 15 9 9 16 16 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 2 2 2 2 3 3 3 3 4 4 20 20 20 20 20 20 5 5 19 19 19 19 19 19 7 7 7 7 7 7 18 18 18 18 18 18 10 10 10 10 18 18 18 18 12 12 12 12 18 18 18 18 14 14 14 14 14 14 14 14 4 20 4 20 5 19 5 19 7 7 23 24 25 23 24 25 7 7 21 22 26 21 22 26 5 18 27 4 18 27 8 9 8 9 8 9 14 15 14 15 7 9 7 9 14 16 14 16 7 8 7 8 12 17 12 17 10 17 10 17 0.0009 -179.9998 179.9997 -0.0009 -0.0008 179.9995 -179.9996 0.0007 -0.0004 -179.9998 60.3654 -179.9995 -60.3644 -119.6352 -0.0001 119.635 0.0002 179.9999 179.9996 -60.3653 60.3645 -0.0001 119.635 -119.6352 -0.0003 -179.9998 88.5791 0.0004 179.9999 -88.579 -0.0004 179.9996 -180.0 0.0 89.9998 -90.0002 -180.0 0.0001 0.0 180.0 -180.0 0.0 -0.0001 180.0 180.0 0.0001 0.0 -180.0 -180.0 0.0 0.0 180.0 0.0 -180.0 180.0 0.0 0.0 -180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 345 A 324 A 567 345 1734.7221101754 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 11 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00300 0.00390 0.00631 0.01059 0.01181 0.01557 0.02159 0.02193 0.02224 0.02239 0.02251 0.02285 0.02291 0.02336 0.02338 0.02388 0.04026 0.05186 0.07609 0.09416 0.10828 0.10901 0.11158 0.13799 0.15998 0.16000 0.16000 0.16002 0.16009 0.19817 0.20359 0.21951 0.22000 0.22044 0.24017 0.24784 0.24788 0.24940 0.24959 0.24973 0.24996 0.25000 0.25000 0.25000 0.25066 0.25122 0.26255 0.29513 0.29570 0.31703 0.32912 0.34518 0.34610 0.34777 0.34810 0.34812 0.35041 0.37820 0.43297 0.43505 0.44151 0.47035 0.48519 0.53577 0.54746 0.58877 0.58877 0.58932 0.59113 0.59115 0.60173 0.63547 0.73026 0.91109 -1.06173859e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.86036 2.86036 2.27659 2.38406 2.89127 2.38406 2.89127 2.84737 2.84737 3.04607 2.31892 2.62012 2.06279 2.53628 2.62012 2.06279 2.53628 2.63255 2.06006 2.63255 2.06006 2.06321 2.51048 2.52275 2.51709 2.52275 2.51048 2.51709 1.97952 2.15144 2.15144 2.15507 2.03151 2.09632 2.15507 2.03151 2.09632 2.06533 2.06533 2.04691 1.87863 1.89570 1.87863 1.89570 1.85980 2.15768 2.11561 2.00979 2.15768 2.11561 2.00979 2.07725 2.08486 2.12107 2.07725 2.08486 2.12107 2.07765 2.10276 2.10276 2.08940 2.08940 2.10298 1.93766 1.93235 1.93847 1.88098 1.88387 1.88843 1.93235 1.93766 1.93847 1.88098 1.88843 1.88387 0.24555 -2.87016 -2.93743 0.23005 -0.24555 2.87016 2.93743 -0.23005 0.06932 -3.09908 0.94354 3.03206 -1.15489 -2.17310 -0.08457 2.01166 -0.06932 3.09908 -3.03206 -0.94354 1.15489 0.08457 2.17310 -2.01166 -0.39809 -2.51772 1.75829 0.39809 2.51772 -1.75829 -0.48847 2.70998 -2.70998 0.48847 1.54237 -1.54237 3.12209 -0.01520 -0.00261 -3.13989 -3.07615 0.00814 0.08098 -3.11791 -3.12209 0.01520 0.00261 3.13989 3.07615 -0.00814 -0.08099 3.11791 -0.00281 -3.14060 3.13437 -0.00341 0.00281 3.14060 -3.13437 0.00341 -0.00000 -0.00000 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00006 -0.00007 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00006 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00009 0.00009 -0.00014 -0.00030 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00003 0.00004 -0.00003 -0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00006 -0.00009 0.00004 0.00006 -0.00009 0.00004 -0.00016 -0.00016 0.00008 0.00003 -0.00008 0.00003 -0.00008 0.00003 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00003 0.00005 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00011 -0.00018 -0.00047 -0.00053 0.00011 0.00018 0.00047 0.00053 0.00030 0.00037 0.00038 0.00037 0.00038 0.00032 0.00030 0.00031 -0.00030 -0.00037 -0.00037 -0.00038 -0.00038 -0.00030 -0.00032 -0.00031 -0.00051 -0.00063 -0.00064 0.00051 0.00063 0.00064 0.00002 0.00011 -0.00011 -0.00002 -0.00004 0.00004 0.00007 0.00004 0.00004 0.00001 0.00002 -0.00007 -0.00001 -0.00010 -0.00007 -0.00004 -0.00004 -0.00001 -0.00002 0.00007 0.00001 0.00010 -0.00001 -0.00005 0.00002 -0.00002 0.00001 0.00005 -0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 -0.00009 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00009 0.00005 0.00005 0.00006 0.00000 -0.00007 0.00006 0.00000 -0.00007 -0.00001 -0.00001 -0.00006 -0.00006 0.00006 -0.00006 0.00006 0.00007 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00003 0.00001 0.00003 -0.00002 -0.00003 0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00004 -0.00003 -0.00001 0.00002 0.00004 0.00003 0.00006 0.00000 0.00006 -0.00001 -0.00002 0.00004 -0.00004 -0.00003 -0.00006 -0.00006 -0.00000 0.00001 -0.00004 0.00002 0.00004 -0.00010 0.00007 -0.00001 0.00010 -0.00007 0.00001 -0.00001 -0.00014 0.00014 0.00001 0.00007 -0.00007 -0.00002 0.00004 -0.00006 -0.00001 -0.00004 0.00009 -0.00008 0.00005 0.00002 -0.00004 0.00006 0.00001 0.00004 -0.00009 0.00008 -0.00005 0.00004 0.00010 -0.00002 0.00004 -0.00004 -0.00010 0.00002 -0.00004 0.00003 0.00003 -0.00006 -0.00002 0.00005 -0.00002 0.00005 0.00010 0.00010 -0.00023 -0.00033 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00005 -0.00009 0.00004 0.00004 0.00011 -0.00008 -0.00003 0.00011 -0.00008 -0.00003 -0.00018 -0.00018 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00010 0.00004 -0.00004 -0.00000 0.00004 -0.00004 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00007 -0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00005 -0.00008 -0.00017 -0.00048 -0.00057 0.00008 0.00017 0.00048 0.00057 0.00033 0.00042 0.00038 0.00043 0.00036 0.00029 0.00034 0.00027 -0.00033 -0.00042 -0.00043 -0.00038 -0.00036 -0.00034 -0.00029 -0.00027 -0.00061 -0.00056 -0.00065 0.00061 0.00056 0.00065 0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00005 0.00008 -0.00002 0.00001 -0.00002 0.00002 -0.00009 -0.00004 -0.00005 -0.00008 0.00002 -0.00001 0.00002 -0.00002 0.00009 0.00004 0.00003 0.00005 -0.00000 0.00002 -0.00003 -0.00005 0.00000 -0.00002 2.86039 2.86039 2.27653 2.38405 2.89132 2.38405 2.89132 2.84748 2.84748 3.04584 2.31859 2.62013 2.06279 2.53626 2.62013 2.06279 2.53626 2.63255 2.06006 2.63255 2.06006 2.06321 2.51046 2.52272 2.51714 2.52272 2.51046 2.51714 1.97943 2.15148 2.15148 2.15518 2.03143 2.09629 2.15518 2.03143 2.09629 2.06515 2.06515 2.04693 1.87860 1.89568 1.87860 1.89568 1.85990 2.15771 2.11557 2.00979 2.15771 2.11557 2.00979 2.07724 2.08487 2.12106 2.07724 2.08487 2.12106 2.07767 2.10275 2.10275 2.08936 2.08936 2.10304 1.93765 1.93235 1.93847 1.88102 1.88382 1.88845 1.93235 1.93765 1.93847 1.88102 1.88845 1.88382 0.24547 -2.87033 -2.93791 0.22948 -0.24547 2.87033 2.93791 -0.22948 0.06965 -3.09865 0.94392 3.03249 -1.15453 -2.17280 -0.08423 2.01193 -0.06965 3.09865 -3.03249 -0.94392 1.15453 0.08423 2.17280 -2.01193 -0.39870 -2.51827 1.75765 0.39870 2.51827 -1.75765 -0.48846 2.70994 -2.70994 0.48846 1.54239 -1.54239 3.12213 -0.01512 -0.00264 -3.13989 -3.07617 0.00816 0.08090 -3.11796 -3.12213 0.01512 0.00264 3.13989 3.07617 -0.00816 -0.08090 3.11796 -0.00279 -3.14055 3.13437 -0.00339 0.00279 3.14055 -3.13437 0.00339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.001177 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.918705e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 5 7 7 8 8 8 9 9 9 10 10 12 12 14 19 19 19 20 20 20 2 3 6 4 20 5 19 7 7 18 27 10 11 18 12 13 18 14 15 14 16 17 21 22 26 23 24 25 1.5136 1.5136 1.2047 1.2616 1.53 1.2616 1.53 1.5068 1.5068 1.6119 1.2271 1.3865 1.0916 1.3421 1.3865 1.0916 1.3421 1.3931 1.0901 1.3931 1.0901 1.0918 1.3285 1.335 1.332 1.335 1.3285 1.332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 3 1 1 4 1 1 5 2 3 4 4 4 5 5 18 10 10 11 12 12 13 8 8 14 9 9 14 10 10 12 7 7 8 3 3 3 21 21 22 2 2 2 23 23 24 1 1 1 2 2 2 3 3 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 6 6 4 20 20 5 19 19 7 7 5 18 27 18 27 27 11 18 18 13 18 18 14 15 15 14 16 16 12 17 17 8 9 9 21 22 26 22 26 26 23 24 25 24 25 25 113.4179 123.2685 123.2685 123.4763 116.397 120.1101 123.4763 116.397 120.1101 118.3345 118.3345 117.2793 107.6378 108.6155 107.6378 108.6155 106.5586 123.6257 121.2154 115.1525 123.6257 121.2154 115.1525 119.0175 119.4539 121.5281 119.0175 119.4539 121.5281 119.0407 120.4795 120.4795 119.7136 119.7136 120.4917 111.0197 110.7157 111.0663 107.772 107.938 108.1988 110.7157 111.0197 111.0663 107.772 108.1988 107.938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 3 6 6 2 2 6 6 1 20 1 1 1 4 4 4 1 19 1 1 1 5 5 5 2 2 2 3 3 3 4 4 5 5 27 27 11 11 18 18 10 10 11 11 13 13 18 18 12 12 13 13 8 8 15 15 9 9 16 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 2 2 2 2 3 3 3 3 4 4 20 20 20 20 20 20 5 5 19 19 19 19 19 19 7 7 7 7 7 7 18 18 18 18 18 18 10 10 10 10 18 18 18 18 12 12 12 12 18 18 18 18 14 14 14 14 14 14 14 4 20 4 20 5 19 5 19 7 7 23 24 25 23 24 25 7 7 21 22 26 21 22 26 5 18 27 4 18 27 8 9 8 9 8 9 14 15 14 15 7 9 7 9 14 16 14 16 7 8 7 8 12 17 12 17 10 17 10 14.0688 -164.4479 -168.3023 13.1809 -14.0688 164.4479 168.3023 -13.1809 3.9719 -177.564 54.0607 173.7245 -66.1705 -124.5092 -4.8454 115.2596 -3.9718 177.564 -173.7245 -54.0607 66.1705 4.8454 124.5092 -115.2596 -22.809 -144.2546 100.7428 22.809 144.2546 -100.7428 -27.9873 155.2701 -155.2702 27.9873 88.3713 -88.3713 178.8823 -0.8707 -0.1497 -179.9026 -176.2504 0.4664 4.6401 -178.6432 -178.8823 0.8707 0.1497 179.9026 176.2504 -0.4664 -4.6401 178.6432 -0.1613 -179.9431 179.5864 -0.1954 0.1613 179.9431 -179.5864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0171617642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9279191999999 AuxInfo=1/0/N:14,10,12,8,9,1,2,3,20,19,7,23,24,25,21,22,26,4,5,18,6/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,18.2,19.2,21.1/rA:27nC3C3C3N2N2O1B4C3C3C3HC3HC3HHHNCCFFFFFFH/rB:s1;s1;s2;s3;s1;s4s5;;;s8;s8;s9;s9;s10s12;s10;s12;s14;s7s8s9;s3;s2;s19;s19;s20;s20;s20;s19;s7;/rC:-1.7655,0,0;-.9656,-1.2358,0;-.9656,1.2358,0;.3327,-1.2634,0;.3327,1.2634,0;-3.0012,0,0;.9577,0,0;3.1681,-1.1728,0;3.1681,1.1728,0;4.5515,-1.2036,0;2.5296,-2.0594,0;4.5515,1.2036,0;2.5296,2.0594,0;5.2563,0,0;5.0661,-2.1645,-.0001;5.0661,2.1645,0;6.3481,0,0;2.5029,0,0;-1.725,2.5622,0;-1.725,-2.5622,0;-.8824,3.5934,.0001;-2.4974,2.6744,-1.0802;-2.4974,-2.6744,-1.0803;-.8824,-3.5934,0;-2.4974,-2.6744,1.0802;-2.4974,2.6744,1.0803;.9251,0,1.1795; 0.000000 1.472063 0.000000 1.472063 2.471572 0.000000 2.449142 1.298566 2.816240 0.000000 2.449142 2.816240 1.298566 2.526706 0.000000 1.235755 2.381379 2.381379 3.565247 3.565247 0.000000 2.723166 2.286090 2.286090 1.409506 1.409506 3.958921 0.000000 5.071085 4.134194 4.784258 2.836886 3.738291 6.279842 2.502311 0.000000 5.071085 4.784258 4.134194 3.738291 2.836886 6.279842 2.502311 2.345700 0.000000 6.430660 5.517243 6.032360 4.219300 4.887188 7.648076 3.790040 1.383775 2.749771 0.000000 4.763275 3.590922 4.803612 2.336698 3.983366 5.901795 2.590762 1.092566 3.294726 2.195627 0.000000 6.430660 6.032360 5.517243 4.887188 4.219300 7.648076 3.790040 2.749771 1.383775 2.407132 3.838662 0.000000 4.763275 4.803612 3.590922 3.983366 2.336698 5.901795 2.590762 3.294726 1.092566 3.838662 4.118820 2.195627 0.000000 7.021799 6.343460 6.343460 5.083147 5.083147 8.257554 4.298633 2.395034 2.395034 1.394732 3.417049 1.394732 3.417049 0.000000 7.166245 6.102745 6.924089 4.818410 5.844251 8.352627 4.643691 2.141403 3.839299 1.090023 2.538648 3.407154 4.926991 2.172862 0.000000 7.166245 6.924089 6.102745 5.844251 4.818410 8.352627 4.643691 3.839299 2.141403 3.407154 4.926991 1.090023 2.538648 2.172862 4.329032 0.000000 8.113550 7.417343 7.417343 6.146633 6.146633 9.349305 5.390384 3.389352 3.389352 2.162422 4.338429 2.162422 4.338429 1.091751 2.515687 2.515687 0.000000 4.268403 3.682097 3.682097 2.511187 2.511187 5.504158 1.545237 1.348352 1.348352 2.376011 2.059583 2.376011 2.059583 2.753396 3.354818 3.354818 3.845147 0.000000 2.562507 3.873155 1.528418 4.343831 2.433326 2.862433 3.709682 6.155752 5.086555 7.319579 6.281791 6.421930 4.284217 7.436663 8.274089 6.802717 8.469926 4.943718 0.000000 2.562508 1.528419 3.873156 2.433327 4.343832 2.862434 3.709683 5.086555 6.155753 6.421930 4.284217 7.319579 6.281792 7.436663 6.802718 8.274090 8.469927 4.943718 5.124377 0.000000 3.700277 4.829862 2.359041 5.006402 2.627800 4.171531 4.037098 6.254872 4.718638 7.248331 6.602688 5.936238 3.740949 7.113097 8.278729 6.117664 8.074155 4.936868 1.331661 6.212953 0.000000 2.975748 4.336232 2.362821 4.968113 3.341745 2.928004 4.500775 6.932987 5.959830 8.117463 6.989031 7.281338 5.178388 8.272816 9.043672 7.657204 9.303852 5.772571 1.332683 5.402353 2.149317 0.000000 2.975749 2.362821 4.336234 3.341745 4.968115 2.928005 4.500775 5.959831 6.932987 7.281339 5.178391 8.117463 6.989030 8.272817 7.657205 9.043671 9.303852 5.772571 5.402353 1.332682 6.562015 5.348821 0.000000 3.700278 2.359041 4.829862 2.627800 5.006401 4.171532 4.037098 4.718637 6.254872 5.936237 3.740948 7.248330 6.602688 7.113096 6.117663 8.278728 8.074154 4.936868 6.212952 1.331661 7.186718 6.562014 2.149317 0.000000 2.975741 2.362821 4.336232 3.341744 4.968113 2.928002 4.500773 5.959830 6.932987 7.281338 5.178388 8.117464 6.989031 8.272817 7.657205 9.043673 9.303853 5.772570 5.402351 1.332682 6.562013 5.768657 2.160448 2.149316 0.000000 2.975742 4.336234 2.362821 4.968114 3.341745 2.928003 4.500774 6.932988 5.959832 8.117464 6.989030 7.281341 5.178392 8.272818 9.043673 7.657207 9.303854 5.772572 1.332682 5.402353 2.149316 2.160449 5.768659 6.562014 5.348820 0.000000 2.937727 2.548148 2.548147 1.827104 1.827104 4.099634 1.180000 2.792538 2.792541 3.998929 2.864797 3.998931 2.864802 4.489020 4.819179 4.819182 5.549827 1.970037 3.870272 3.870273 4.191711 4.896138 4.896139 4.191709 4.344588 4.344589 0.000000 C10H6BF6N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9279191999999 AuxInfo=1/0/N:14,10,12,8,9,1,2,3,20,19,7,23,24,25,21,22,26,4,5,18,6/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,18.2,19.2,21.1/rA:27nC3C3C3N2N2O1B4C3C3C3HC3HC3HHHNCCFFFFFFH/rB:s1;s1;s2;s3;s1;s4s5;;;s8;s8;s9;s9;s10s12;s10;s12;s14;s7s8s9;s3;s2;s19;s19;s20;s20;s20;s19;s7;/rC:1.7715,0,-.0058;.9716,1.2358,-.0066;.9716,-1.2358,-.0066;-.3267,1.2634,-.008;-.3267,-1.2634,-.008;3.0072,0,-.0045;-.9517,0,-.0087;-3.1621,1.1728,-.011;-3.1621,-1.1728,-.011;-4.5455,1.2036,-.0125;-2.5236,2.0594,-.0103;-4.5455,-1.2036,-.0125;-2.5236,-2.0594,-.0103;-5.2503,0,-.0132;-5.06,2.1645,-.013;-5.06,-2.1645,-.013;-6.3421,0,-.0144;-2.4969,0,-.0103;1.731,-2.5622,-.0058;1.731,2.5622,-.0058;.8884,-3.5934,-.0067;2.5046,-2.6744,-1.0852;2.5046,2.6744,-1.0852;.8884,3.5934,-.0067;2.5023,2.6744,1.0752;2.5023,-2.6744,1.0752;-.9203,0,1.1709; 0.3487978 0.2358926 0.1481536 -24.83407 -24.83406 -24.83120 -24.83118 -24.82986 -24.82985 -19.24155 -14.56681 -14.46427 -14.46421 -10.53166 -10.53166 -10.40640 -10.40638 -10.39098 -10.38538 -10.37459 -10.37457 -10.36050 -10.36043 -6.86633 -1.39478 -1.39472 -1.29841 -1.29837 -1.29712 -1.29710 -1.14084 -1.12449 -1.05144 -1.00335 -0.97275 -0.93072 -0.84261 -0.82396 -0.79912 -0.79383 -0.77657 -0.73208 -0.72914 -0.70468 -0.67857 -0.67350 -0.67276 -0.67124 -0.64898 -0.64767 -0.61513 -0.61476 -0.60222 -0.59568 -0.57830 -0.57512 -0.55402 -0.54706 -0.54431 -0.54367 -0.53838 -0.52885 -0.51445 -0.50986 -0.50746 -0.50358 -0.50218 -0.50187 -0.48417 -0.48326 -0.47397 -0.46874 -0.46463 -0.43917 -0.42885 -0.41749 -0.41014 -0.38986 -0.32097 -0.31544 -0.04482 -0.01286 -0.01116 0.02074 0.10132 0.11743 0.14356 0.14809 0.16406 0.18578 0.19812 0.20009 0.21796 0.23205 0.25415 0.27896 0.28746 0.29305 0.30430 0.30925 0.31220 0.31632 0.31800 0.32662 0.33137 0.33722 0.34967 0.37271 0.38581 0.39781 0.40282 0.40842 0.42834 0.43414 0.44172 0.45643 0.47073 0.47445 0.50018 0.50427 0.52011 0.52351 0.52864 0.55098 0.55270 0.55385 0.55777 0.57317 0.58002 0.59596 0.59854 0.61784 0.62154 0.62306 0.65981 0.66793 0.67585 0.67849 0.69281 0.70511 0.71531 0.73614 0.73856 0.74246 0.74845 0.75752 0.76103 0.76314 0.77132 0.77816 0.81350 0.81507 0.83773 0.84934 0.87758 0.89378 0.90320 0.92451 0.94385 0.95101 0.97792 1.01712 1.02734 1.05546 1.07440 1.07512 1.10603 1.12533 1.13526 1.13707 1.16479 1.16710 1.18894 1.18961 1.19566 1.20459 1.22659 1.23628 1.24031 1.24611 1.25702 1.26228 1.27402 1.27760 1.28343 1.31874 1.32827 1.33735 1.36231 1.37356 1.38555 1.38694 1.42201 1.43987 1.44309 1.45242 1.45979 1.46250 1.46425 1.48147 1.49542 1.54644 1.56414 1.57446 1.57596 1.60471 1.61019 1.61684 1.64815 1.65534 1.68898 1.69268 1.70223 1.72616 1.73463 1.75479 1.76533 1.77838 1.78435 1.78731 1.79853 1.80189 1.80697 1.85084 1.85466 1.85740 1.91548 1.91706 1.92412 1.94333 1.95186 1.95662 1.96058 1.98916 1.99454 1.99830 2.00021 2.01029 2.02102 2.03131 2.03767 2.04142 2.06321 2.11520 2.11696 2.14424 2.14654 2.15892 2.16316 2.17300 2.23360 2.24469 2.24807 2.28116 2.29989 2.32981 2.33300 2.34881 2.36989 2.42368 2.43013 2.43274 2.45399 2.46957 2.50792 2.55171 2.56807 2.56855 2.60286 2.64586 2.66203 2.68392 2.73040 2.73832 2.74154 2.75551 2.76954 2.80513 2.80809 2.82228 2.85646 2.89409 2.93098 2.94726 2.99744 3.00254 3.07748 3.10464 3.10533 3.12169 3.13942 3.14027 3.14628 3.14737 3.14760 3.15075 3.15108 3.15306 3.16859 3.17571 3.18241 3.19733 3.20600 3.22810 3.23602 3.25781 3.28504 3.29391 3.33133 3.35737 3.43057 3.45260 3.53338 3.55152 3.57026 3.64972 3.65673 3.70468 3.71066 3.72171 3.73600 3.79295 3.80016 3.95159 3.95172 3.98583 3.99769 1-A. -13.1901 0.0000 -0.1146 13.1906 -89.2577 -122.1549 -115.0514 0.0000 0.3492 0.0000 19.5636 -13.3336 -6.2300 0.0000 0.3492 0.0000 -187.0465 0.0001 -0.6922 -19.1343 0.0001 -0.7793 34.2787 0.0000 -0.3712 -0.0001 -3870.7173 -2681.9613 -239.1602 0.0002 1.5804 0.0003 0.0001 0.2025 -0.0001 -1149.8571 -909.9599 -483.1370 0.0004 0.0331 0.0000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9279191999999 AuxInfo=1/0/N:14,10,12,8,9,1,2,3,20,19,7,23,24,25,21,22,26,4,5,18,6/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,18.2,19.2,21.1/rA:27nC3C3C3N2N2O1B4C3C3C3HC3HC3HHHNCCFFFFFFH/rB:s1;s1;s2;s3;s1;s4s5;;;s8;s8;s9;s9;s10s12;s10;s12;s14;s7s8s9;s3;s2;s19;s19;s20;s20;s20;s19;s7;/rC:-1.745,0,.1217;-.9154,-1.2652,.166;-.9154,1.2652,.1661;.3044,-1.2867,.4874;.3044,1.2866,.4875;-2.9451,0,.0157;.9489,0,.934;3.1043,-1.1652,.1985;3.1043,1.1652,.1985;4.4338,-1.2006,-.1935;2.497,-2.0582,.3577;4.4338,1.2006,-.1935;2.497,2.0582,.3577;5.112,0,-.3916;4.923,-2.1632,-.3434;4.923,2.1632,-.3434;6.159,0,-.7012;2.4667,0,.3913;-1.625,2.5585,-.2398;-1.625,-2.5585,-.2399;-.7706,3.5745,-.2924;-2.1829,2.4325,-1.4461;-2.1829,-2.4325,-1.4462;-.7706,-3.5745,-.2925;-2.5829,-2.8726,.6307;-2.5829,2.8726,.6308;1.0157,0,2.1593; 0.000000 1.513636 0.000000 1.513636 2.530477 0.000000 2.447313 1.261592 2.846622 0.000000 2.447313 2.846622 1.261592 2.573288 0.000000 1.204721 2.396470 2.396470 3.526613 3.526613 0.000000 2.813791 2.380416 2.380416 1.506765 1.506765 4.000836 0.000000 4.987928 4.021051 4.697432 2.817395 3.732894 6.163273 2.558174 0.000000 4.987928 4.697432 4.021051 3.732894 2.817395 6.163273 2.558174 2.330396 0.000000 6.302237 5.361616 5.901099 4.186037 4.868445 7.478807 3.854440 1.386509 2.741904 0.000000 4.720925 3.508599 4.767260 2.328077 4.001583 5.828373 2.639142 1.091580 3.283966 2.188649 0.000000 6.302237 5.901099 5.361616 4.868445 4.186037 7.478807 3.854440 2.741904 1.386509 2.401149 3.830707 0.000000 4.720925 4.767260 3.508599 4.001583 2.328077 5.828373 2.639142 3.283966 1.091580 3.830707 4.116418 2.188649 0.000000 6.876245 6.183984 6.183984 5.053886 5.053886 8.067407 4.369070 2.395198 2.395198 1.393086 3.411133 1.393086 3.411133 0.000000 7.025529 5.928956 6.789713 4.773906 5.824352 8.167917 4.701515 2.144124 3.831362 1.090137 2.527394 3.402436 4.919016 2.171946 0.000000 7.025529 6.789713 5.928956 5.824352 4.773906 8.167917 4.701515 3.831362 2.144124 3.402436 4.919016 1.090137 2.527394 2.171946 4.326332 0.000000 7.946769 7.238805 7.238805 6.111077 6.111077 9.132291 5.460688 3.390959 3.390959 2.162338 4.332155 2.162338 4.332155 1.091806 2.516964 2.516964 0.000000 4.220372 3.618046 3.618046 2.518019 2.518019 5.424820 1.611909 1.342142 1.342142 2.377518 2.058707 2.377518 2.058707 2.758737 3.354446 3.354446 3.850543 0.000000 2.586730 3.910173 1.529993 4.363115 2.422630 2.890340 3.814340 6.035246 4.949691 7.130312 6.217909 6.209232 4.195054 7.208077 8.073474 6.560711 8.206675 4.866871 0.000000 2.586730 1.529993 3.910173 2.422630 4.363115 2.890340 3.814340 4.949691 6.035246 6.209232 4.195054 7.130312 6.217909 7.208077 6.560711 8.073474 8.206675 4.866871 5.117049 0.000000 3.728006 4.863571 2.358788 5.039317 2.645416 4.195270 4.151902 6.141733 4.589207 7.063787 6.544307 5.721120 3.660544 6.884244 8.083378 5.866170 7.807974 4.870842 1.328488 6.192478 0.000000 2.926876 4.228318 2.359671 4.874119 3.352333 2.938526 4.624974 6.603182 5.680209 7.651671 6.732130 6.845919 5.029457 7.761734 8.534004 7.195961 8.721177 5.559834 1.334980 5.164913 2.151676 0.000000 2.926876 2.359671 4.228318 3.352333 4.874119 2.938526 4.624974 5.680209 6.603182 6.845919 5.029457 7.651671 6.732130 7.761734 7.195962 8.534004 8.721177 5.559834 5.164913 1.334980 6.277683 4.864943 0.000000 3.728006 2.358788 4.863570 2.645416 5.039317 4.195270 4.151902 4.589207 6.141733 5.721120 3.660544 7.063787 6.544307 6.884244 5.866170 8.083378 7.807974 4.870842 6.192478 1.328488 7.149023 6.277683 2.151676 0.000000 3.035307 2.362230 4.485346 3.297291 5.065204 2.959958 4.562641 5.953652 6.988180 7.260054 5.152038 8.154972 7.084724 8.277008 7.601997 9.090995 9.297683 5.814445 5.583267 1.331988 6.760319 5.711159 2.160340 2.151525 0.000000 3.035307 4.485346 2.362230 5.065204 3.297291 2.959958 4.562641 6.988180 5.953652 8.154972 7.084724 7.260054 5.152038 8.277007 9.090995 7.601997 9.297683 5.814445 1.331988 5.583267 2.151525 2.160340 5.711159 6.760319 5.745241 0.000000 3.431286 3.050109 3.050109 2.226345 2.226345 4.503643 1.227120 3.092716 3.092716 4.319769 3.110734 4.319769 3.110734 4.825713 5.119570 5.119570 5.885304 2.287252 4.390384 4.390384 4.688204 5.398814 5.398814 4.688204 4.851634 4.851634 0.000000 C10H6BF6N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9279191999999 AuxInfo=1/0/N:14,10,12,8,9,1,2,3,20,19,7,23,24,25,21,22,26,4,5,18,6/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,18.2,19.2,21.1/rA:27nC3C3C3N2N2O1B4C3C3C3HC3HC3HHHNCCFFFFFFH/rB:s1;s1;s2;s3;s1;s4s5;;;s8;s8;s9;s9;s10s12;s10;s12;s14;s7s8s9;s3;s2;s19;s19;s20;s20;s20;s19;s7;/rC:1.7735,0,.2163;.9429,1.2652,.2363;.9429,-1.2652,.2363;-.2858,1.2866,.5218;-.2858,-1.2866,.5218;2.9762,0,.1457;-.9432,0,.9492;-3.076,1.1652,.1507;-3.076,-1.1652,.1507;-4.3934,1.2006,-.2802;-2.4737,2.0582,.3276;-4.3934,-1.2006,-.2802;-2.4737,-2.0582,.3276;-5.0655,0,-.4982;-4.878,2.1632,-.4444;-4.878,-2.1632,-.4444;-6.103,0,-.8384;-2.4443,0,.3621;1.6641,-2.5585,-.1486;1.6641,2.5585,-.1486;.8117,-3.5745,-.2262;2.2572,-2.4325,-1.3379;2.2572,2.4325,-1.3379;.8117,3.5745,-.2262;2.596,2.8726,.7498;2.596,-2.8726,.7498;-1.0459,0,2.172; 0.3424435 0.2457506 0.1539633 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= 343 343 343 343 343 MxSgAt= 27 MxSgA2= 27. 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 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= 341 341 341 341 341 MxSgAt= 27 MxSgA2= 27. 1 -5.18937743e+00 2.46049473e-06 -4.50987123e-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 26 27 6 6 6 7 7 8 5 6 6 6 1 6 1 6 1 1 1 7 6 6 9 9 9 9 9 9 1 -0.038937562 0.000000056 -0.006384320 0.022355509 -0.018253913 -0.004069397 0.022355573 0.018253713 -0.004069380 -0.046079715 -0.027915754 -0.026754128 -0.046079702 0.027916593 -0.026753095 0.030654835 -0.000000033 0.001878382 0.032683296 -0.000000669 0.043402217 -0.002268187 0.004558238 -0.001132668 -0.002268210 -0.004558223 -0.001132965 0.001337932 0.001016884 0.001618690 0.001147998 -0.000089105 -0.000505307 0.001337967 -0.001016933 0.001618830 0.001148006 0.000089117 -0.000505221 0.000200658 0.000000018 -0.000140629 0.000088685 -0.000018481 -0.000013320 0.000088686 0.000018481 -0.000013368 -0.000066189 0.000000003 -0.000190413 0.019719704 0.000000421 -0.026581284 0.001176847 -0.002292537 0.003227067 0.001177595 0.002293373 0.003227325 0.000427949 0.000170190 -0.000026324 0.000507606 -0.000638455 0.000401560 0.000507146 0.000638177 0.000400906 0.000427927 -0.000170399 -0.000026378 -0.001151046 -0.000955203 0.000394652 -0.001150872 0.000955075 0.000394353 0.000657563 -0.000000634 0.041734214 0.046079715 0.014629219 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -1246.80114610421 -1246.80116299589 -0.000016891679 -1246.80116400938 -0.000001013493 -1246.80116403570 -0.000000026319 -1246.80116406615 -0.000000030453 -1246.80116406794 -0.000000001792 -1246.80116406847 -0.000000000523 -1246.80116406853 -0.000000000064 -1246.80116406858 -0.000000000050 -1246.80116406859 -0.000000000012 -1246.80116407 10 1.237534247929e+03 -6.404721934220e+03 2.184950154879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572617648 LenY= 1572498182 Requested convergence on RMS density matrix=1.00D-08 within 32 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/CompChem/Gaussian/g16/l716.exe) PT4560.900S Wed Sep 4 16:30:52 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C N N O B C C C H C H C H H H N C C F F F F F F H 0.192093 -0.254635 -0.254635 -0.024291 -0.024291 -0.201458 -0.174182 0.110395 0.110395 -0.040733 0.105059 -0.040733 0.105059 0.057471 0.067216 0.067216 0.065999 -0.110645 0.615244 0.615243 -0.173181 -0.174940 -0.174939 -0.173181 -0.176217 -0.176217 0.062892 -0.00000 -24.84108 -24.84108 -24.83950 -24.83949 -24.83857 -24.83856 -19.27568 -14.55216 -14.45107 -14.45104 -10.53800 -10.53800 -10.41050 -10.39925 -10.39923 -10.38025 -10.36917 -10.36912 -10.36740 -10.36738 -6.87374 -1.40259 -1.40253 -1.30648 -1.30642 -1.30530 -1.30528 -1.16479 -1.12924 -1.04472 -1.00387 -0.96498 -0.92227 -0.83493 -0.82275 -0.79223 -0.78550 -0.77578 -0.73525 -0.72337 -0.70196 -0.68430 -0.68112 -0.68065 -0.67744 -0.64128 -0.63780 -0.62138 -0.60748 -0.59008 -0.57898 -0.56695 -0.56677 -0.55964 -0.55487 -0.55446 -0.55250 -0.55104 -0.53778 -0.51790 -0.51213 -0.51042 -0.50664 -0.50622 -0.50036 -0.49150 -0.49122 -0.48268 -0.47335 -0.46769 -0.43145 -0.43069 -0.40517 -0.40185 -0.40178 -0.37627 -0.30744 -0.03166 -0.03098 -0.00437 0.03747 0.10697 0.12431 0.14898 0.15648 0.16899 0.19686 0.20344 0.20405 0.21197 0.22708 0.24442 0.27939 0.27959 0.29421 0.30294 0.30704 0.30776 0.31034 0.31379 0.32079 0.32117 0.33022 0.33388 0.36601 0.37139 0.37237 0.38074 0.40806 0.42165 0.43614 0.44133 0.45244 0.46198 0.46489 0.50493 0.50557 0.51833 0.52251 0.52811 0.53553 0.53803 0.54637 0.56768 0.57001 0.57508 0.58743 0.58749 0.60704 0.62949 0.63775 0.64822 0.65250 0.66224 0.67944 0.68401 0.68852 0.71056 0.72180 0.72240 0.74370 0.74662 0.74756 0.75202 0.76448 0.76809 0.77845 0.79179 0.80006 0.80726 0.83618 0.84101 0.86164 0.86968 0.92011 0.94700 0.99368 0.99397 1.02316 1.03113 1.04654 1.06483 1.08890 1.11850 1.13855 1.14717 1.15538 1.16634 1.17449 1.18615 1.19032 1.20050 1.20598 1.21466 1.21499 1.22780 1.24640 1.25176 1.27096 1.27310 1.27970 1.30006 1.31507 1.32612 1.33659 1.34668 1.36961 1.38938 1.40508 1.42076 1.42416 1.43777 1.44120 1.45321 1.46341 1.48791 1.49022 1.53684 1.53745 1.55435 1.55989 1.56920 1.59605 1.59696 1.60808 1.61983 1.63432 1.65654 1.67902 1.69159 1.71358 1.71925 1.73861 1.74662 1.76437 1.78150 1.78185 1.78629 1.80545 1.81798 1.82372 1.82651 1.85683 1.85755 1.87301 1.87398 1.89063 1.89630 1.95213 1.95360 1.96070 1.97717 1.97817 2.00201 2.00424 2.00894 2.02218 2.02362 2.03882 2.04422 2.04772 2.09017 2.11032 2.12087 2.15370 2.16132 2.16621 2.19532 2.20073 2.23512 2.25282 2.29823 2.33456 2.34119 2.34704 2.37556 2.40542 2.43263 2.46420 2.46568 2.46954 2.49254 2.53765 2.54529 2.56137 2.58162 2.60518 2.65290 2.67617 2.71262 2.74286 2.74580 2.75218 2.75416 2.77824 2.78320 2.80391 2.82839 2.83471 2.90364 2.93515 2.99547 3.02210 3.09553 3.09685 3.09740 3.12458 3.13259 3.13288 3.13912 3.13977 3.14338 3.14537 3.14857 3.15207 3.16263 3.16610 3.17513 3.18768 3.21542 3.21582 3.22762 3.24857 3.27820 3.28605 3.32329 3.33322 3.38653 3.41445 3.52376 3.53695 3.54189 3.64862 3.65414 3.70125 3.70941 3.71159 3.72113 3.78785 3.79175 3.94427 3.94432 3.97431 3.98542 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C N N O B C C C H C H C H H H N C C F F F F F F H 0.180884 -0.243943 -0.243943 -0.089825 -0.089825 -0.138248 0.045432 0.105623 0.105623 -0.046838 0.096595 -0.046838 0.096595 0.059904 0.065153 0.065153 0.063909 -0.132484 0.610461 0.610461 -0.166426 -0.179296 -0.179296 -0.166426 -0.174258 -0.174258 -0.033892 -0.00000 -4.30694858e+00 -5.30571143e-10 -3.49277425e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.9472 0.0000 -0.8878 10.9831 -89.8335 -121.1856 -116.4949 -0.0000 5.3709 0.0000 19.3378 -12.0143 -7.3236 -0.0000 5.3709 0.0000 -147.8973 -0.0000 -15.1374 -15.0941 0.0000 -28.8547 32.8967 -0.0000 -6.2211 -0.0000 -3766.3214 -2656.8707 -352.2301 -0.0000 135.7906 -0.0000 0.0000 -6.9403 -0.0000 -1110.3842 -850.7478 -495.5788 0.0000 3.2528 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1246.8011641 4.887E-9 2.317E-5 14.5946099,-8.9323111,-5.6622988,0.0000497,-3.4041958,-0.0000477 C01 [X(C10H6B1F6N3O1)] 4.3153504 0.0000034 -0.2226023 -0.000087724 -0.000000005 0.000026136 0.000049305 0.000047765 -0.000003813 0.000049300 -0.000047759 -0.000003804 -0.000000564 -0.000047984 -0.000034541 -0.000000565 0.000047981 -0.000034540 0.000055703 0.000000002 -0.000010455 0.000023394 0.000000003 0.000085011 -0.000019212 0.000001028 -0.000001155 -0.000019211 -0.000001017 -0.000001158 0.000000776 0.000000813 0.000001916 -0.000002564 -0.000002107 0.000005311 0.000000781 -0.000000815 0.000001915 -0.000002563 0.000002107 0.000005312 -0.000000808 0.000000002 0.000002024 0.000000289 -0.000000437 -0.000000687 0.000000289 0.000000437 -0.000000687 -0.000001310 -0.000000000 -0.000001085 -0.000014265 -0.000000013 0.000005158 0.000001486 0.000008499 -0.000017003 0.000001485 -0.000008499 -0.000017000 -0.000007567 -0.000005174 0.000007763 0.000006573 -0.000004521 0.000009116 0.000006575 0.000004520 0.000009118 -0.000007568 0.000005174 0.000007762 -0.000012414 -0.000011586 0.000012601 -0.000012411 0.000011586 0.000012601 -0.000007208 0.000000001 -0.000065815 302.9279191999999 AuxInfo=1/0/N:14,10,12,8,9,1,2,3,20,19,7,23,24,25,21,22,26,4,5,18,6/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,18.2,19.2,21.1/rA:27nC3C3C3N2N2O1B4C3C3C3HC3HC3HHHNCCFFFFFFH/rB:s1;s1;s2;s3;s1;s4s5;;;s8;s8;s9;s9;s10s12;s10;s12;s14;s7s8s9;s3;s2;s19;s19;s20;s20;s20;s19;s7;/rC:-1.745,0,.1217;-.9154,-1.2652,.166;-.9154,1.2652,.1661;.3044,-1.2867,.4874;.3044,1.2866,.4875;-2.9451,0,.0157;.9489,0,.934;3.1043,-1.1652,.1985;3.1043,1.1652,.1985;4.4338,-1.2006,-.1935;2.497,-2.0582,.3576;4.4338,1.2006,-.1935;2.497,2.0582,.3577;5.112,0,-.3916;4.923,-2.1632,-.3434;4.923,2.1632,-.3434;6.159,0,-.7012;2.4667,0,.3913;-1.625,2.5585,-.2398;-1.625,-2.5585,-.2399;-.7706,3.5745,-.2924;-2.1829,2.4325,-1.4461;-2.1829,-2.4325,-1.4462;-.7706,-3.5745,-.2925;-2.5829,-2.8726,.6307;-2.5829,2.8726,.6308;1.0157,0,2.1593; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 75 C1[X(C10H6BF6N3O)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9279191999999 AuxInfo=1/0/N:14,10,12,8,9,1,2,3,20,19,7,23,24,25,21,22,26,4,5,18,6/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,18.2,19.2,21.1/rA:27nC3C3C3N2N2O1B4C3C3C3HC3HC3HHHNCCFFFFFFH/rB:s1;s1;s2;s3;s1;s4s5;;;s8;s8;s9;s9;s10s12;s10;s12;s14;s7s8s9;s3;s2;s19;s19;s20;s20;s20;s19;s7;/rC:-1.745,0,.1217;-.9154,-1.2652,.166;-.9154,1.2652,.1661;.3044,-1.2867,.4874;.3044,1.2866,.4875;-2.9451,0,.0157;.9489,0,.934;3.1043,-1.1652,.1985;3.1043,1.1652,.1985;4.4338,-1.2006,-.1935;2.497,-2.0582,.3577;4.4338,1.2006,-.1935;2.497,2.0582,.3577;5.112,0,-.3916;4.923,-2.1632,-.3434;4.923,2.1632,-.3434;6.159,0,-.7012;2.4667,0,.3913;-1.625,2.5585,-.2398;-1.625,-2.5585,-.2399;-.7706,3.5745,-.2924;-2.1829,2.4325,-1.4461;-2.1829,-2.4325,-1.4462;-.7706,-3.5745,-.2925;-2.5829,-2.8726,.6307;-2.5829,2.8726,.6308;1.0157,0,2.1593; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 12 12 12 14 14 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 19 19 19 19 19 19 1 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 0 0 0 2 2 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_H.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 5 7 7 8 8 8 9 9 9 10 10 12 12 14 19 19 19 20 20 20 2 3 6 4 20 5 19 7 7 18 27 10 11 18 12 13 18 14 15 14 16 17 21 22 26 23 24 25 1.5136 1.5136 1.2047 1.2616 1.53 1.2616 1.53 1.5068 1.5068 1.6119 1.2271 1.3865 1.0916 1.3421 1.3865 1.0916 1.3421 1.3931 1.0901 1.3931 1.0901 1.0918 1.3285 1.335 1.332 1.335 1.3285 1.332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 3 1 1 4 1 1 5 2 3 4 4 4 5 5 18 10 10 11 12 12 13 8 8 14 9 9 14 10 10 12 7 7 8 3 3 3 21 21 22 2 2 2 23 23 24 1 1 1 2 2 2 3 3 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 6 6 4 20 20 5 19 19 7 7 5 18 27 18 27 27 11 18 18 13 18 18 14 15 15 14 16 16 12 17 17 8 9 9 21 22 26 22 26 26 23 24 25 24 25 25 113.4179 123.2685 123.2685 123.4763 116.397 120.1101 123.4763 116.397 120.1101 118.3345 118.3345 117.2793 107.6378 108.6155 107.6378 108.6155 106.5586 123.6257 121.2154 115.1525 123.6257 121.2154 115.1525 119.0175 119.4539 121.5281 119.0175 119.4539 121.5281 119.0407 120.4795 120.4795 119.7136 119.7136 120.4917 111.0197 110.7157 111.0663 107.772 107.938 108.1988 110.7157 111.0197 111.0663 107.772 108.1988 107.938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 6 6 2 2 6 6 1 20 1 1 1 4 4 4 1 19 1 1 1 5 5 5 2 2 2 3 3 3 4 4 5 5 27 27 11 11 18 18 10 10 11 11 13 13 18 18 12 12 13 13 8 8 15 15 9 9 16 16 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 2 2 2 2 3 3 3 3 4 4 20 20 20 20 20 20 5 5 19 19 19 19 19 19 7 7 7 7 7 7 18 18 18 18 18 18 10 10 10 10 18 18 18 18 12 12 12 12 18 18 18 18 14 14 14 14 14 14 14 14 4 20 4 20 5 19 5 19 7 7 23 24 25 23 24 25 7 7 21 22 26 21 22 26 5 18 27 4 18 27 8 9 8 9 8 9 14 15 14 15 7 9 7 9 14 16 14 16 7 8 7 8 12 17 12 17 10 17 10 17 14.0688 -164.4479 -168.3023 13.1809 -14.0688 164.4479 168.3023 -13.1809 3.9719 -177.564 54.0607 173.7245 -66.1705 -124.5092 -4.8454 115.2596 -3.9718 177.564 -173.7245 -54.0607 66.1705 4.8454 124.5092 -115.2596 -22.809 -144.2546 100.7428 22.809 144.2546 -100.7428 -27.9873 155.2701 -155.2702 27.9873 88.3713 -88.3713 178.8823 -0.8707 -0.1497 -179.9026 -176.2504 0.4664 4.6401 -178.6432 -178.8823 0.8707 0.1497 179.9026 176.2504 -0.4664 -4.6401 178.6432 -0.1613 -179.9431 179.5864 -0.1954 0.1613 179.9431 -179.5864 0.1954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00254 0.00298 0.00454 0.00643 0.01023 0.01328 0.01679 0.01781 0.01786 0.01913 0.02192 0.02330 0.02540 0.02645 0.02794 0.03157 0.03230 0.04300 0.05297 0.05668 0.06886 0.10838 0.11406 0.12036 0.12421 0.12544 0.12640 0.12820 0.12853 0.14228 0.14930 0.15026 0.15745 0.18680 0.19394 0.19559 0.19880 0.20426 0.21296 0.21360 0.21777 0.23046 0.23059 0.23233 0.23767 0.24466 0.24542 0.26756 0.27390 0.28291 0.28978 0.29994 0.30125 0.31280 0.36730 0.37034 0.37098 0.37135 0.37169 0.39405 0.39534 0.39963 0.40236 0.40255 0.41255 0.44856 0.45826 0.51177 0.53290 0.56875 0.56947 0.57067 0.69921 0.80245 0.92724 Angle between quadratic step and forces= 69.41 degrees. 1 2 0.00033587 0.00000010 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.86036 2.86036 2.27659 2.38406 2.89127 2.38406 2.89127 2.84737 2.84737 3.04607 2.31892 2.62012 2.06279 2.53628 2.62012 2.06279 2.53628 2.63255 2.06006 2.63255 2.06006 2.06321 2.51048 2.52275 2.51709 2.52275 2.51048 2.51709 1.97952 2.15144 2.15144 2.15507 2.03151 2.09632 2.15507 2.03151 2.09632 2.06533 2.06533 2.04691 1.87863 1.89570 1.87863 1.89570 1.85980 2.15768 2.11561 2.00979 2.15768 2.11561 2.00979 2.07725 2.08486 2.12107 2.07725 2.08486 2.12107 2.07765 2.10276 2.10276 2.08940 2.08940 2.10298 1.93766 1.93235 1.93847 1.88098 1.88387 1.88843 1.93235 1.93766 1.93847 1.88098 1.88843 1.88387 0.24555 -2.87016 -2.93743 0.23005 -0.24555 2.87016 2.93743 -0.23005 0.06932 -3.09908 0.94354 3.03206 -1.15489 -2.17310 -0.08457 2.01166 -0.06932 3.09908 -3.03206 -0.94354 1.15489 0.08457 2.17310 -2.01166 -0.39809 -2.51772 1.75829 0.39809 2.51772 -1.75829 -0.48847 2.70998 -2.70998 0.48847 1.54237 -1.54237 3.12209 -0.01520 -0.00261 -3.13989 -3.07615 0.00814 0.08098 -3.11791 -3.12209 0.01520 0.00261 3.13989 3.07615 -0.00814 -0.08099 3.11791 -0.00281 -3.14060 3.13437 -0.00341 0.00281 3.14060 -3.13437 0.00341 -0.00000 -0.00000 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00006 -0.00007 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00002 0.00006 -0.00002 0.00006 0.00012 0.00012 -0.00029 -0.00031 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00003 0.00006 -0.00003 -0.00002 0.00006 -0.00006 0.00002 0.00002 0.00013 -0.00008 -0.00004 0.00013 -0.00008 -0.00004 -0.00019 -0.00019 0.00004 -0.00002 -0.00005 -0.00002 -0.00005 0.00010 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00007 -0.00000 0.00001 -0.00000 0.00004 -0.00005 0.00001 0.00001 -0.00000 -0.00000 0.00004 0.00001 -0.00005 -0.00020 -0.00030 -0.00061 -0.00071 0.00020 0.00030 0.00061 0.00071 0.00035 0.00045 0.00044 0.00048 0.00042 0.00034 0.00039 0.00032 -0.00035 -0.00045 -0.00048 -0.00044 -0.00042 -0.00039 -0.00034 -0.00032 -0.00052 -0.00051 -0.00060 0.00052 0.00051 0.00060 0.00004 -0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00006 0.00008 -0.00001 0.00001 -0.00007 -0.00002 -0.00013 -0.00008 -0.00006 -0.00008 0.00001 -0.00001 0.00007 0.00002 0.00013 0.00008 0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00007 -0.00002 0.00006 -0.00002 0.00006 0.00012 0.00012 -0.00029 -0.00031 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00003 0.00006 -0.00003 -0.00002 0.00006 -0.00006 0.00002 0.00002 0.00013 -0.00008 -0.00004 0.00013 -0.00008 -0.00004 -0.00019 -0.00019 0.00004 -0.00002 -0.00005 -0.00002 -0.00005 0.00010 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00007 -0.00000 0.00001 -0.00000 0.00004 -0.00005 0.00001 0.00001 -0.00000 -0.00000 0.00004 0.00001 -0.00005 -0.00020 -0.00030 -0.00061 -0.00071 0.00020 0.00030 0.00061 0.00071 0.00035 0.00045 0.00044 0.00048 0.00042 0.00034 0.00039 0.00032 -0.00035 -0.00045 -0.00048 -0.00044 -0.00042 -0.00039 -0.00034 -0.00032 -0.00052 -0.00051 -0.00060 0.00052 0.00051 0.00060 0.00004 -0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00006 0.00008 -0.00001 0.00001 -0.00007 -0.00002 -0.00013 -0.00008 -0.00006 -0.00008 0.00001 -0.00001 0.00007 0.00002 0.00013 0.00008 0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 2.86037 2.86037 2.27652 2.38404 2.89133 2.38404 2.89133 2.84749 2.84749 3.04577 2.31861 2.62012 2.06279 2.53626 2.62012 2.06279 2.53626 2.63255 2.06006 2.63255 2.06006 2.06321 2.51046 2.52271 2.51715 2.52271 2.51046 2.51715 1.97945 2.15146 2.15146 2.15519 2.03143 2.09627 2.15519 2.03143 2.09627 2.06514 2.06514 2.04695 1.87862 1.89565 1.87862 1.89565 1.85990 2.15771 2.11557 2.00979 2.15771 2.11557 2.00979 2.07724 2.08488 2.12106 2.07724 2.08488 2.12106 2.07767 2.10275 2.10275 2.08936 2.08936 2.10304 1.93766 1.93236 1.93847 1.88101 1.88382 1.88844 1.93236 1.93766 1.93847 1.88101 1.88844 1.88382 0.24534 -2.87046 -2.93804 0.22934 -0.24534 2.87046 2.93804 -0.22934 0.06967 -3.09862 0.94397 3.03255 -1.15447 -2.17276 -0.08418 2.01198 -0.06967 3.09862 -3.03255 -0.94397 1.15447 0.08418 2.17276 -2.01198 -0.39861 -2.51823 1.75769 0.39861 2.51823 -1.75769 -0.48843 2.70996 -2.70996 0.48843 1.54240 -1.54240 3.12214 -0.01512 -0.00262 -3.13988 -3.07622 0.00812 0.08085 -3.11799 -3.12214 0.01512 0.00262 3.13988 3.07622 -0.00812 -0.08085 3.11799 -0.00278 -3.14056 3.13439 -0.00339 0.00278 3.14056 -3.13439 0.00339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.001164 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.927320e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 5 7 7 8 8 8 9 9 9 10 10 12 12 14 19 19 19 20 20 20 2 3 6 4 20 5 19 7 7 18 27 10 11 18 12 13 18 14 15 14 16 17 21 22 26 23 24 25 1.5136 1.5136 1.2047 1.2616 1.53 1.2616 1.53 1.5068 1.5068 1.6119 1.2271 1.3865 1.0916 1.3421 1.3865 1.0916 1.3421 1.3931 1.0901 1.3931 1.0901 1.0918 1.3285 1.335 1.332 1.335 1.3285 1.332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 3 1 1 4 1 1 5 2 3 4 4 4 5 5 18 10 10 11 12 12 13 8 8 14 9 9 14 10 10 12 7 7 8 3 3 3 21 21 22 2 2 2 23 23 24 1 1 1 2 2 2 3 3 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 6 6 4 20 20 5 19 19 7 7 5 18 27 18 27 27 11 18 18 13 18 18 14 15 15 14 16 16 12 17 17 8 9 9 21 22 26 22 26 26 23 24 25 24 25 25 113.4179 123.2685 123.2685 123.4763 116.397 120.1101 123.4763 116.397 120.1101 118.3345 118.3345 117.2793 107.6378 108.6155 107.6378 108.6155 106.5586 123.6257 121.2154 115.1525 123.6257 121.2154 115.1525 119.0175 119.4539 121.5281 119.0175 119.4539 121.5281 119.0407 120.4795 120.4795 119.7136 119.7136 120.4917 111.0197 110.7157 111.0663 107.772 107.938 108.1988 110.7157 111.0197 111.0663 107.772 108.1988 107.938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 3 6 6 2 2 6 6 1 20 1 1 1 4 4 4 1 19 1 1 1 5 5 5 2 2 2 3 3 3 4 4 5 5 27 27 11 11 18 18 10 10 11 11 13 13 18 18 12 12 13 13 8 8 15 15 9 9 16 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 2 2 2 2 3 3 3 3 4 4 20 20 20 20 20 20 5 5 19 19 19 19 19 19 7 7 7 7 7 7 18 18 18 18 18 18 10 10 10 10 18 18 18 18 12 12 12 12 18 18 18 18 14 14 14 14 14 14 14 4 20 4 20 5 19 5 19 7 7 23 24 25 23 24 25 7 7 21 22 26 21 22 26 5 18 27 4 18 27 8 9 8 9 8 9 14 15 14 15 7 9 7 9 14 16 14 16 7 8 7 8 12 17 12 17 10 17 10 14.0688 -164.4479 -168.3023 13.1809 -14.0688 164.4479 168.3023 -13.1809 3.9719 -177.564 54.0607 173.7245 -66.1705 -124.5092 -4.8454 115.2596 -3.9718 177.564 -173.7245 -54.0607 66.1705 4.8454 124.5092 -115.2596 -22.809 -144.2546 100.7428 22.809 144.2546 -100.7428 -27.9873 155.2701 -155.2702 27.9873 88.3713 -88.3713 178.8823 -0.8707 -0.1497 -179.9026 -176.2504 0.4664 4.6401 -178.6432 -178.8823 0.8707 0.1497 179.9026 176.2504 -0.4664 -4.6401 178.6432 -0.1613 -179.9431 179.5864 -0.1954 0.1613 179.9431 -179.5864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 345 A 324 A 324 567 345 77 77 1735.4536530533 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172857108 0.000000 1.513636 0.000000 1.513636 2.530477 0.000000 2.447313 1.261592 2.846622 0.000000 2.447313 2.846622 1.261592 2.573288 0.000000 1.204721 2.396470 2.396470 3.526613 3.526613 0.000000 2.813791 2.380416 2.380416 1.506765 1.506765 4.000836 0.000000 4.987928 4.021051 4.697432 2.817395 3.732894 6.163273 2.558174 0.000000 4.987928 4.697432 4.021051 3.732894 2.817395 6.163273 2.558174 2.330396 0.000000 6.302237 5.361616 5.901099 4.186037 4.868445 7.478807 3.854440 1.386509 2.741904 0.000000 4.720925 3.508599 4.767260 2.328077 4.001583 5.828373 2.639142 1.091580 3.283966 2.188649 0.000000 6.302237 5.901099 5.361616 4.868445 4.186037 7.478807 3.854440 2.741904 1.386509 2.401149 3.830707 0.000000 4.720925 4.767260 3.508599 4.001583 2.328077 5.828373 2.639142 3.283966 1.091580 3.830707 4.116418 2.188649 0.000000 6.876245 6.183984 6.183984 5.053886 5.053886 8.067407 4.369070 2.395198 2.395198 1.393086 3.411133 1.393086 3.411133 0.000000 7.025529 5.928956 6.789713 4.773906 5.824352 8.167917 4.701515 2.144124 3.831362 1.090137 2.527394 3.402436 4.919016 2.171946 0.000000 7.025529 6.789713 5.928956 5.824352 4.773906 8.167917 4.701515 3.831362 2.144124 3.402436 4.919016 1.090137 2.527394 2.171946 4.326332 0.000000 7.946769 7.238805 7.238805 6.111077 6.111077 9.132291 5.460688 3.390959 3.390959 2.162338 4.332155 2.162338 4.332155 1.091806 2.516964 2.516964 0.000000 4.220372 3.618046 3.618046 2.518019 2.518019 5.424820 1.611909 1.342142 1.342142 2.377518 2.058707 2.377518 2.058707 2.758737 3.354446 3.354446 3.850543 0.000000 2.586730 3.910173 1.529993 4.363115 2.422630 2.890340 3.814340 6.035246 4.949691 7.130312 6.217909 6.209232 4.195054 7.208077 8.073474 6.560711 8.206675 4.866871 0.000000 2.586730 1.529993 3.910173 2.422630 4.363115 2.890340 3.814340 4.949691 6.035246 6.209232 4.195054 7.130312 6.217909 7.208077 6.560711 8.073474 8.206675 4.866871 5.117049 0.000000 3.728006 4.863571 2.358788 5.039317 2.645416 4.195270 4.151902 6.141733 4.589207 7.063787 6.544307 5.721120 3.660544 6.884244 8.083378 5.866170 7.807974 4.870842 1.328488 6.192478 0.000000 2.926876 4.228318 2.359671 4.874119 3.352333 2.938526 4.624974 6.603182 5.680209 7.651671 6.732130 6.845919 5.029457 7.761734 8.534004 7.195961 8.721177 5.559834 1.334980 5.164913 2.151676 0.000000 2.926876 2.359671 4.228318 3.352333 4.874119 2.938526 4.624974 5.680209 6.603182 6.845919 5.029457 7.651671 6.732130 7.761734 7.195962 8.534004 8.721177 5.559834 5.164913 1.334980 6.277683 4.864943 0.000000 3.728006 2.358788 4.863570 2.645416 5.039317 4.195270 4.151902 4.589207 6.141733 5.721120 3.660544 7.063787 6.544307 6.884244 5.866170 8.083378 7.807974 4.870842 6.192478 1.328488 7.149023 6.277683 2.151676 0.000000 3.035307 2.362230 4.485346 3.297291 5.065204 2.959958 4.562641 5.953652 6.988180 7.260054 5.152038 8.154972 7.084724 8.277008 7.601997 9.090995 9.297683 5.814445 5.583267 1.331988 6.760319 5.711159 2.160340 2.151525 0.000000 3.035307 4.485346 2.362230 5.065204 3.297291 2.959958 4.562641 6.988180 5.953652 8.154972 7.084724 7.260054 5.152038 8.277007 9.090995 7.601997 9.297683 5.814445 1.331988 5.583267 2.151525 2.160340 5.711159 6.760319 5.745241 0.000000 3.431286 3.050109 3.050109 2.226345 2.226345 4.503643 1.227120 3.092716 3.092716 4.319769 3.110734 4.319769 3.110734 4.825713 5.119570 5.119570 5.885304 2.287252 4.390384 4.390384 4.688204 5.398814 5.398814 4.688204 4.851634 4.851634 0.000000 C10H6BF6N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9279191999999 AuxInfo=1/0/N:14,10,12,8,9,1,2,3,20,19,7,23,24,25,21,22,26,4,5,18,6/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,18.2,19.2,21.1/rA:27nC3C3C3N2N2O1B4C3C3C3HC3HC3HHHNCCFFFFFFH/rB:s1;s1;s2;s3;s1;s4s5;;;s8;s8;s9;s9;s10s12;s10;s12;s14;s7s8s9;s3;s2;s19;s19;s20;s20;s20;s19;s7;/rC:1.7735,0,.2163;.9429,1.2652,.2363;.9429,-1.2652,.2363;-.2858,1.2866,.5218;-.2858,-1.2866,.5218;2.9762,0,.1457;-.9432,0,.9492;-3.076,1.1652,.1507;-3.076,-1.1652,.1507;-4.3934,1.2006,-.2802;-2.4737,2.0582,.3276;-4.3934,-1.2006,-.2802;-2.4737,-2.0582,.3276;-5.0655,0,-.4982;-4.878,2.1632,-.4444;-4.878,-2.1632,-.4444;-6.103,0,-.8384;-2.4443,0,.3621;1.6641,-2.5585,-.1486;1.6641,2.5585,-.1486;.8117,-3.5745,-.2262;2.2572,-2.4325,-1.3379;2.2572,2.4325,-1.3379;.8117,3.5745,-.2262;2.596,2.8726,.7498;2.596,-2.8726,.7498;-1.0459,0,2.172; 0.3424435 0.2457506 0.1539633 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 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= 341 341 341 341 341 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1246.80116406861 -1246.80116407 1 1.237534247028e+03 -6.404721934770e+03 2.184950156331e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572617648 LenY= 1572498182 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8152 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 81 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.26D-14 1.19D-09 XBig12= 9.24D+01 4.25D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.26D-14 1.19D-09 XBig12= 1.65D+01 7.04D-01. 81 vectors produced by pass 2 Test12= 2.26D-14 1.19D-09 XBig12= 7.16D-01 1.11D-01. 81 vectors produced by pass 3 Test12= 2.26D-14 1.19D-09 XBig12= 1.35D-02 1.56D-02. 81 vectors produced by pass 4 Test12= 2.26D-14 1.19D-09 XBig12= 1.69D-04 1.73D-03. 81 vectors produced by pass 5 Test12= 2.26D-14 1.19D-09 XBig12= 1.15D-06 1.43D-04. 80 vectors produced by pass 6 Test12= 2.26D-14 1.19D-09 XBig12= 6.33D-09 9.63D-06. 41 vectors produced by pass 7 Test12= 2.26D-14 1.19D-09 XBig12= 3.07D-11 5.27D-07. 5 vectors produced by pass 8 Test12= 2.26D-14 1.19D-09 XBig12= 1.34D-13 3.35D-08. 1 vectors produced by pass 9 Test12= 2.26D-14 1.19D-09 XBig12= 7.40D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 613 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.180 -0.000 130.953 4.512 0.000 82.718 199.512 -0.000 148.738 1.837 0.000 105.465 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2849.700S Wed Sep 4 16:34:57 2024 -24.84108 -24.84108 -24.83950 -24.83949 -24.83857 -24.83856 -19.27568 -14.55216 -14.45107 -14.45104 -10.53800 -10.53800 -10.41050 -10.39925 -10.39923 -10.38025 -10.36917 -10.36912 -10.36740 -10.36738 -6.87374 -1.40259 -1.40253 -1.30648 -1.30642 -1.30530 -1.30528 -1.16479 -1.12924 -1.04472 -1.00387 -0.96498 -0.92227 -0.83493 -0.82275 -0.79223 -0.78550 -0.77578 -0.73525 -0.72337 -0.70196 -0.68430 -0.68112 -0.68065 -0.67744 -0.64128 -0.63780 -0.62138 -0.60748 -0.59008 -0.57898 -0.56695 -0.56677 -0.55964 -0.55487 -0.55446 -0.55250 -0.55104 -0.53778 -0.51790 -0.51213 -0.51042 -0.50664 -0.50622 -0.50036 -0.49150 -0.49122 -0.48268 -0.47335 -0.46769 -0.43145 -0.43069 -0.40517 -0.40185 -0.40178 -0.37627 -0.30744 -0.03166 -0.03098 -0.00437 0.03747 0.10697 0.12431 0.14898 0.15648 0.16899 0.19686 0.20344 0.20405 0.21197 0.22708 0.24442 0.27939 0.27959 0.29421 0.30294 0.30704 0.30776 0.31034 0.31379 0.32079 0.32117 0.33022 0.33388 0.36601 0.37139 0.37237 0.38074 0.40806 0.42165 0.43614 0.44133 0.45244 0.46198 0.46489 0.50493 0.50557 0.51833 0.52251 0.52811 0.53553 0.53803 0.54637 0.56768 0.57001 0.57508 0.58743 0.58749 0.60704 0.62949 0.63775 0.64822 0.65250 0.66224 0.67944 0.68401 0.68852 0.71056 0.72180 0.72240 0.74370 0.74662 0.74756 0.75202 0.76448 0.76809 0.77845 0.79179 0.80006 0.80726 0.83618 0.84101 0.86164 0.86968 0.92011 0.94700 0.99368 0.99397 1.02316 1.03113 1.04654 1.06483 1.08890 1.11850 1.13855 1.14717 1.15538 1.16634 1.17449 1.18615 1.19032 1.20050 1.20598 1.21466 1.21499 1.22780 1.24640 1.25176 1.27096 1.27310 1.27970 1.30006 1.31507 1.32612 1.33659 1.34668 1.36961 1.38938 1.40508 1.42076 1.42416 1.43777 1.44120 1.45321 1.46341 1.48791 1.49022 1.53684 1.53745 1.55435 1.55989 1.56920 1.59605 1.59696 1.60808 1.61983 1.63432 1.65654 1.67902 1.69159 1.71358 1.71925 1.73861 1.74662 1.76437 1.78150 1.78185 1.78629 1.80545 1.81798 1.82372 1.82651 1.85683 1.85755 1.87301 1.87398 1.89063 1.89630 1.95213 1.95360 1.96070 1.97717 1.97817 2.00201 2.00424 2.00894 2.02218 2.02362 2.03882 2.04422 2.04772 2.09017 2.11032 2.12087 2.15370 2.16132 2.16621 2.19532 2.20073 2.23512 2.25282 2.29823 2.33456 2.34119 2.34704 2.37556 2.40542 2.43263 2.46420 2.46568 2.46954 2.49254 2.53765 2.54529 2.56137 2.58162 2.60518 2.65290 2.67617 2.71262 2.74286 2.74580 2.75218 2.75416 2.77824 2.78320 2.80391 2.82839 2.83471 2.90364 2.93515 2.99547 3.02210 3.09553 3.09685 3.09740 3.12458 3.13259 3.13288 3.13912 3.13977 3.14338 3.14537 3.14857 3.15207 3.16263 3.16610 3.17513 3.18768 3.21542 3.21582 3.22762 3.24857 3.27820 3.28605 3.32329 3.33322 3.38653 3.41445 3.52376 3.53695 3.54189 3.64862 3.65414 3.70125 3.70941 3.71159 3.72113 3.78785 3.79175 3.94427 3.94432 3.97431 3.98542 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C N N O B C C C H C H C H H H N C C F F F F F F H 0.180884 -0.243943 -0.243943 -0.089825 -0.089825 -0.138248 0.045432 0.105623 0.105623 -0.046838 0.096595 -0.046838 0.096595 0.059904 0.065153 0.065153 0.063909 -0.132484 0.610461 0.610461 -0.166426 -0.179296 -0.179296 -0.166426 -0.174258 -0.174258 -0.033892 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 12 14 18 19 20 21 22 23 24 25 26 C C C N N O B C C C C C N C C F F F F F F 0.180884 -0.243943 -0.243943 -0.089825 -0.089825 -0.138248 0.011540 0.202219 0.202219 0.018316 0.018316 0.123813 -0.132484 0.610461 0.610461 -0.166426 -0.179296 -0.179296 -0.166426 -0.174258 -0.174258 0.00000 -4.30694813e+00 5.56894794e-09 -3.49277375e-01 1.87180459e+02 -3.43099846e-07 1.30953155e+02 4.51181435e+00 1.85380907e-06 8.27175797e+01 -2.6985 -1.4865 -0.4933 -0.0010 0.0003 0.0008 30.3771 36.1079 47.2379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3757 36.0969 47.2314 49.2852 67.7710 69.7043 118.0118 151.0974 155.4490 204.6019 217.1350 251.6909 264.8029 292.9122 308.1683 330.2907 365.3834 414.5136 422.5436 427.1132 452.6458 517.3869 524.0175 547.9011 562.9920 600.8145 628.9585 667.1430 670.3363 677.2140 705.4593 716.6992 741.8000 756.7410 778.9115 809.7631 839.5818 882.0074 912.3470 926.4263 964.6396 1018.1300 1051.0616 1052.0627 1056.6059 1076.1182 1085.7978 1102.7342 1107.8715 1142.8735 1170.4223 1175.2140 1231.4490 1242.6411 1245.0664 1250.2312 1273.1240 1275.5720 1341.5907 1368.8687 1382.4046 1403.2419 1511.8431 1530.1061 1672.2411 1718.6577 1788.5824 1811.1328 1869.3682 2470.2019 3226.7219 3240.0255 3242.9961 3250.6968 3254.1743 14.0867 4.0328 16.8381 9.9185 7.2510 12.0817 13.7804 12.3948 7.0864 10.8133 8.0115 7.4744 14.5908 10.4790 9.2397 16.1845 15.7801 2.8224 13.5260 9.1370 3.5970 15.9735 16.0600 14.1847 15.6519 6.7438 12.3148 6.4027 13.7122 7.5149 10.9026 2.1100 3.4373 11.1735 5.0472 2.2233 14.7903 9.5486 1.2419 3.0121 1.4446 1.3849 1.3967 3.4497 1.4386 2.6815 3.7337 1.6409 2.2860 3.3488 2.6128 1.1815 1.1930 11.8894 12.8444 13.0162 12.9516 12.6643 3.4675 1.5199 12.3466 11.5760 2.5329 2.3276 6.7639 5.8822 12.7536 12.7594 13.1438 1.0848 1.0909 1.0920 1.0961 1.0984 1.1024 0.0077 0.0031 0.0221 0.0142 0.0196 0.0346 0.1131 0.1667 0.1009 0.2667 0.2225 0.2790 0.6028 0.5297 0.5170 1.0403 1.2412 0.2857 1.4229 0.9821 0.4342 2.5193 2.5983 2.5088 2.9229 1.4343 2.8703 1.6790 3.6303 2.0306 3.1969 0.6386 1.1144 3.7699 1.8042 0.8589 6.1426 4.3766 0.6091 1.5232 0.7920 0.8458 0.9091 2.2496 0.9463 1.8296 2.5935 1.1757 1.6531 2.5771 2.1088 0.9614 1.0659 10.8169 11.7314 11.9871 12.3685 12.1407 3.6771 1.6780 13.9017 13.4299 3.4110 3.2107 11.1441 10.2370 24.0382 24.6593 27.0620 3.9000 6.6919 6.7543 6.7921 6.8384 6.8779 0.1407 0.0926 0.0302 1.0640 1.5875 0.5278 0.3529 0.0308 0.9152 0.0817 6.2841 0.0000 2.2062 5.8252 0.4799 6.0608 0.4662 0.0010 14.5299 0.2275 0.6081 5.2043 3.2880 2.2340 0.2405 20.1195 56.4102 0.9463 7.3385 6.9194 50.9361 51.0194 38.8514 1.7541 7.4989 37.0466 26.3270 1.3572 0.2472 16.3628 0.0028 25.1247 0.7118 8.0152 13.8527 147.1456 41.9835 25.4375 19.8406 132.5976 68.6771 24.7815 44.2077 29.4067 178.4735 530.9446 467.4862 62.6336 0.0000 10.6693 54.4169 215.8850 50.7182 20.4658 7.1866 30.8744 1.9209 57.5611 202.5303 88.9053 3.2611 6.6769 23.7346 2.2768 10.6167 -0.02 0.00 -0.11 -0.01 0.01 0.04 -0.01 -0.01 0.04 0.01 0.00 0.10 0.01 -0.00 0.10 -0.03 0.00 -0.35 -0.00 -0.00 0.08 0.04 0.00 -0.04 0.04 -0.00 -0.04 0.08 -0.00 -0.15 0.03 0.00 0.00 0.08 0.00 -0.15 0.03 -0.00 0.00 0.09 0.00 -0.20 0.09 -0.00 -0.18 0.09 0.00 -0.18 0.12 0.00 -0.29 0.03 -0.00 0.00 -0.02 -0.03 0.07 -0.02 0.03 0.07 0.00 -0.07 0.35 -0.25 -0.15 -0.06 -0.25 0.15 -0.06 0.00 0.07 0.35 0.15 -0.12 -0.07 0.15 0.12 -0.07 -0.04 -0.00 0.07 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.23 0.05 0.01 -0.23 -0.06 0.04 0.24 -0.09 0.01 0.39 0.06 0.04 -0.24 0.09 0.01 -0.39 0.00 0.05 -0.00 -0.10 0.05 0.44 0.10 0.05 -0.44 0.00 0.07 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.03 -0.02 -0.01 -0.03 0.02 -0.01 0.02 0.04 -0.02 0.05 -0.04 -0.02 -0.05 -0.02 -0.01 -0.02 0.01 0.00 -0.06 -0.01 0.00 0.06 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 0.00 0.00 -0.04 -0.00 -0.01 0.04 0.00 -0.01 -0.04 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.03 0.00 -0.08 -0.03 0.00 0.08 0.04 0.01 -0.09 0.06 -0.01 -0.14 -0.04 0.01 0.09 -0.06 -0.01 0.14 0.00 0.01 -0.00 0.06 0.01 -0.15 -0.06 0.01 0.15 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.03 0.00 0.02 -0.03 0.00 -0.02 -0.01 0.06 -0.31 0.37 0.07 0.20 -0.37 0.07 -0.20 0.01 0.06 0.31 0.24 -0.13 -0.26 -0.24 -0.13 0.26 -0.00 -0.07 0.00 0.01 0.00 0.17 0.00 -0.01 0.14 0.00 0.01 0.14 0.01 -0.00 0.19 0.01 0.00 0.19 0.01 -0.00 0.23 0.02 0.00 0.22 0.07 -0.00 0.05 0.07 0.00 0.05 0.13 -0.00 -0.12 0.05 0.00 0.12 0.13 0.00 -0.12 0.05 -0.00 0.12 0.16 -0.00 -0.22 0.15 -0.00 -0.19 0.15 0.00 -0.19 0.20 -0.00 -0.36 0.04 0.00 0.13 -0.05 0.03 -0.04 -0.05 -0.03 -0.04 -0.07 0.06 -0.10 -0.14 0.17 -0.08 -0.14 -0.17 -0.08 -0.07 -0.06 -0.10 0.02 0.09 -0.16 0.02 -0.09 -0.16 -0.02 0.00 0.21 0.00 -0.05 -0.00 -0.02 -0.07 0.04 0.02 -0.07 -0.04 -0.01 -0.10 0.08 0.01 -0.10 -0.08 0.00 -0.02 -0.00 0.00 -0.13 0.00 0.13 0.06 -0.03 -0.13 0.06 0.03 0.13 0.19 -0.03 0.23 -0.01 -0.05 -0.13 0.19 0.03 -0.23 -0.01 0.05 0.00 0.26 -0.00 0.24 0.24 -0.06 -0.24 0.24 0.06 0.00 0.37 -0.00 0.00 -0.01 0.00 0.10 -0.03 -0.00 -0.10 -0.03 0.00 0.18 -0.10 0.03 0.10 -0.03 -0.01 -0.10 -0.03 0.01 -0.18 -0.10 -0.03 -0.13 0.07 -0.01 0.13 0.07 0.01 0.00 -0.23 0.00 0.01 -0.00 0.20 -0.00 -0.00 0.04 -0.00 0.00 0.04 -0.04 -0.00 -0.14 -0.04 0.00 -0.14 0.02 0.00 0.43 -0.06 -0.00 -0.16 -0.09 -0.00 -0.09 -0.09 0.00 -0.09 -0.14 -0.00 0.05 -0.08 -0.00 -0.14 -0.14 0.00 0.05 -0.08 0.00 -0.14 -0.16 0.00 0.13 -0.15 -0.00 0.10 -0.15 0.00 0.10 -0.20 0.00 0.25 -0.07 -0.00 -0.14 0.06 0.05 0.00 0.06 -0.05 0.00 0.14 -0.03 0.12 -0.11 0.11 -0.08 -0.11 -0.11 -0.08 0.14 0.03 0.12 0.21 -0.14 -0.13 0.21 0.14 -0.13 -0.09 -0.00 -0.16 0.14 -0.00 0.08 0.11 0.01 -0.03 0.11 -0.01 -0.03 0.09 -0.02 -0.11 0.09 0.02 -0.11 0.16 -0.00 0.32 0.09 -0.00 -0.13 0.09 0.00 -0.09 0.09 -0.00 -0.09 0.05 0.00 0.05 0.11 -0.00 -0.15 0.05 -0.00 0.05 0.11 0.00 -0.15 0.02 -0.00 0.14 0.03 0.00 0.09 0.03 -0.00 0.09 -0.02 -0.00 0.27 0.10 0.00 -0.14 -0.05 -0.12 -0.00 -0.05 0.12 -0.00 -0.23 0.02 0.10 -0.10 -0.29 -0.04 -0.10 0.29 -0.04 -0.23 -0.02 0.10 -0.05 0.25 -0.05 -0.05 -0.25 -0.05 0.06 -0.00 -0.13 -0.00 -0.05 -0.00 -0.02 -0.07 -0.28 0.02 -0.07 0.28 -0.03 -0.07 -0.33 0.03 -0.07 0.33 0.00 -0.06 0.00 0.00 0.02 0.00 0.04 -0.01 0.01 -0.04 -0.01 -0.01 0.05 0.06 0.02 0.09 -0.04 0.01 -0.05 0.06 -0.02 -0.09 -0.04 -0.01 0.00 0.09 -0.00 0.09 0.08 0.03 -0.09 0.08 -0.03 0.00 0.13 -0.00 -0.00 -0.04 0.00 0.03 -0.01 0.11 -0.03 -0.01 -0.11 0.05 -0.02 -0.05 -0.07 0.30 0.09 0.07 0.30 -0.09 -0.05 -0.02 0.05 -0.11 -0.21 0.04 0.11 -0.21 -0.04 0.00 0.39 0.00 -0.03 0.00 -0.04 -0.04 -0.00 -0.16 -0.04 0.00 -0.16 -0.03 -0.00 -0.12 -0.03 0.00 -0.12 -0.02 0.00 0.25 0.03 -0.00 0.01 -0.03 0.00 0.22 -0.03 -0.00 0.22 0.05 0.00 -0.02 -0.05 0.00 0.29 0.05 -0.00 -0.02 -0.05 -0.00 0.29 0.11 0.00 -0.20 0.08 0.00 -0.11 0.08 -0.00 -0.11 0.19 0.00 -0.46 -0.05 -0.00 0.26 -0.01 -0.01 -0.06 -0.01 0.01 -0.06 0.02 -0.04 0.02 0.04 -0.13 -0.05 0.04 0.13 -0.05 0.02 0.04 0.02 -0.04 -0.12 0.01 -0.04 0.12 0.01 0.28 -0.00 0.03 0.00 0.16 0.00 -0.16 0.07 -0.02 0.16 0.07 0.02 -0.15 0.00 -0.00 0.15 0.00 0.00 0.00 0.41 -0.00 0.00 -0.10 -0.00 0.10 -0.11 0.02 -0.10 -0.11 -0.02 0.12 0.04 0.02 0.20 -0.18 0.04 -0.12 0.04 -0.02 -0.20 -0.18 -0.04 -0.00 0.11 -0.00 0.22 0.09 0.04 -0.22 0.09 -0.04 -0.00 0.22 -0.00 -0.00 -0.17 0.00 0.06 -0.00 0.01 -0.06 -0.00 -0.01 -0.14 0.17 0.06 0.05 -0.14 -0.01 -0.05 -0.14 0.01 0.14 0.17 -0.06 -0.06 -0.19 0.05 0.06 -0.19 -0.05 0.00 -0.12 -0.00 0.10 -0.00 0.06 0.09 0.02 0.09 0.09 -0.02 0.09 0.03 -0.01 -0.10 0.03 0.01 -0.10 0.09 -0.00 -0.14 -0.00 0.00 -0.08 -0.21 -0.01 0.14 -0.21 0.01 0.14 -0.16 -0.01 -0.04 -0.24 0.01 0.20 -0.16 0.01 -0.04 -0.24 -0.01 0.20 -0.11 -0.00 -0.22 -0.13 -0.00 -0.08 -0.13 0.00 -0.08 -0.04 -0.00 -0.45 -0.17 -0.00 0.14 0.07 -0.05 0.05 0.07 0.05 0.05 0.01 0.00 0.02 0.03 0.00 0.03 0.03 -0.00 0.03 0.01 -0.00 0.02 0.11 0.22 -0.05 0.11 -0.22 -0.05 0.12 0.00 -0.07 0.00 0.00 0.00 -0.06 -0.02 -0.02 0.06 -0.02 0.02 -0.02 0.09 0.08 0.02 0.09 -0.08 0.00 0.14 -0.00 -0.00 0.11 -0.00 -0.13 0.20 -0.04 0.13 0.20 0.04 -0.15 0.01 -0.04 -0.24 0.29 -0.07 0.15 0.01 0.04 0.24 0.29 0.07 -0.00 -0.08 -0.00 -0.28 -0.06 -0.08 0.28 -0.06 0.08 0.00 -0.23 -0.00 -0.00 0.27 0.00 0.07 -0.08 0.01 -0.07 -0.08 -0.01 0.06 -0.07 -0.00 0.07 -0.06 0.01 -0.07 -0.06 -0.01 -0.06 -0.07 0.00 -0.11 -0.18 0.06 0.11 -0.18 -0.06 0.00 -0.03 -0.00 0.16 -0.00 0.08 0.10 -0.12 0.02 0.10 0.12 0.02 0.04 -0.09 -0.24 0.04 0.09 -0.24 0.16 -0.00 -0.14 0.04 0.00 -0.18 0.03 0.01 0.07 0.03 -0.01 0.07 0.05 0.01 0.03 0.04 -0.00 0.07 0.05 -0.01 0.03 0.04 0.00 0.07 0.08 -0.00 -0.04 0.04 0.00 0.01 0.04 -0.00 0.01 0.11 -0.00 -0.13 0.01 0.00 0.04 -0.02 0.20 0.04 -0.02 -0.20 0.04 -0.20 0.36 0.10 -0.04 0.15 0.03 -0.04 -0.15 0.03 -0.20 -0.36 0.10 -0.05 -0.17 0.05 -0.05 0.17 0.05 0.20 0.00 -0.16 0.11 -0.00 -0.04 0.07 -0.06 -0.03 0.07 0.06 -0.03 0.13 -0.03 0.28 0.13 0.03 0.28 0.13 0.00 0.07 0.01 0.00 0.26 -0.15 -0.03 -0.07 -0.15 0.03 -0.07 -0.17 -0.02 -0.06 -0.19 0.01 -0.08 -0.17 0.02 -0.06 -0.19 -0.01 -0.08 -0.22 -0.00 -0.03 -0.15 -0.01 -0.06 -0.15 0.01 -0.06 -0.24 -0.00 0.03 -0.09 0.00 -0.02 0.04 0.06 -0.08 0.04 -0.06 -0.08 -0.06 0.15 -0.02 0.12 -0.16 -0.07 0.12 0.16 -0.07 -0.06 -0.15 -0.02 0.01 -0.14 -0.03 0.01 0.14 -0.03 -0.22 0.00 0.23 0.00 -0.02 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.02 0.09 -0.05 0.39 -0.09 -0.05 -0.39 0.00 -0.11 0.00 -0.00 -0.15 0.00 0.01 -0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.03 -0.00 0.00 -0.02 0.03 -0.01 -0.03 0.00 -0.00 -0.02 -0.03 -0.00 -0.02 -0.00 0.01 -0.03 -0.01 -0.01 -0.03 0.01 -0.00 -0.02 -0.00 -0.00 -0.02 0.00 0.00 0.03 0.10 -0.00 0.03 -0.10 -0.05 0.09 0.11 -0.07 0.20 0.09 0.07 0.20 -0.09 0.05 0.09 -0.11 -0.04 -0.12 -0.02 0.04 -0.12 0.02 -0.00 -0.65 0.00 0.00 0.07 0.00 -0.01 -0.05 -0.00 0.01 -0.05 0.00 0.01 0.06 0.11 -0.01 0.06 -0.11 0.00 0.62 -0.00 0.00 -0.00 -0.00 0.03 -0.06 0.01 -0.03 -0.06 -0.01 0.04 -0.01 0.01 0.05 -0.08 0.03 -0.04 -0.01 -0.01 -0.05 -0.08 -0.03 0.00 0.01 -0.00 0.07 0.01 0.02 -0.07 0.01 -0.02 0.00 0.05 -0.00 0.00 -0.07 0.00 -0.14 -0.09 0.03 0.14 -0.09 -0.03 0.11 -0.31 -0.06 -0.22 0.13 0.01 0.22 0.13 -0.01 -0.11 -0.31 0.06 0.18 0.02 -0.11 -0.18 0.02 0.11 0.00 -0.14 -0.00 0.40 -0.00 0.05 0.15 -0.02 0.04 0.15 0.02 0.04 0.15 -0.10 -0.01 0.15 0.10 -0.01 0.40 -0.00 -0.05 0.09 0.00 0.02 -0.05 -0.02 0.00 -0.05 0.02 0.00 -0.06 -0.01 -0.01 -0.08 0.00 -0.00 -0.06 0.01 -0.01 -0.08 -0.00 -0.00 -0.08 -0.00 -0.04 -0.05 -0.00 -0.00 -0.05 0.00 -0.00 -0.07 -0.00 -0.07 -0.01 0.00 -0.00 -0.11 -0.05 -0.01 -0.11 0.05 -0.01 0.12 -0.25 -0.10 -0.24 0.08 -0.05 -0.24 -0.08 -0.05 0.12 0.25 -0.10 -0.22 -0.11 0.16 -0.22 0.11 0.16 0.04 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 0.03 0.00 0.00 0.03 -0.00 0.00 -0.02 -0.00 -0.00 0.03 0.00 -0.06 -0.01 0.19 0.06 -0.01 -0.19 0.07 -0.00 -0.19 -0.15 -0.00 0.48 -0.07 -0.00 0.19 0.15 -0.00 -0.48 -0.00 0.00 0.00 0.14 0.00 -0.38 -0.14 0.00 0.38 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.03 0.00 0.01 0.00 0.60 -0.01 0.03 0.35 -0.01 -0.03 0.35 -0.12 -0.01 -0.11 -0.12 0.01 -0.11 -0.04 0.00 -0.20 -0.09 -0.00 0.01 0.04 0.02 -0.00 0.04 -0.02 -0.00 0.05 0.02 -0.00 0.08 -0.01 -0.03 0.05 -0.02 -0.00 0.08 0.01 -0.03 0.06 -0.00 0.05 0.04 0.00 -0.03 0.04 -0.00 -0.03 0.05 -0.00 0.09 -0.02 0.00 0.03 0.00 -0.00 -0.04 0.00 0.00 -0.04 0.01 -0.01 -0.19 0.02 -0.25 -0.04 0.02 0.25 -0.04 0.01 0.01 -0.19 0.03 -0.13 -0.01 0.03 0.13 -0.01 -0.09 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.09 0.06 -0.00 0.09 -0.06 -0.01 0.38 0.07 0.01 0.38 -0.07 -0.00 -0.20 -0.00 -0.00 0.32 -0.00 0.09 -0.16 -0.02 -0.09 -0.16 0.02 0.08 -0.02 0.08 0.17 -0.20 -0.07 -0.08 -0.02 -0.08 -0.17 -0.20 0.07 0.00 0.05 -0.00 0.17 0.04 0.16 -0.17 0.04 -0.16 0.00 0.15 -0.00 0.00 -0.17 -0.00 0.01 -0.02 0.00 -0.01 -0.02 -0.00 0.08 -0.09 0.02 0.04 0.00 0.02 -0.04 0.00 -0.02 -0.08 -0.09 -0.02 -0.02 -0.10 0.04 0.02 -0.10 -0.04 -0.00 0.28 -0.00 0.02 0.00 0.01 -0.00 -0.01 -0.02 -0.00 0.01 -0.02 -0.01 -0.02 -0.06 -0.01 0.02 -0.06 0.01 -0.00 -0.01 0.03 0.00 0.09 0.01 -0.01 -0.07 0.01 0.01 -0.07 0.04 -0.01 -0.16 0.05 -0.00 -0.23 0.04 0.01 -0.16 0.05 0.00 -0.23 -0.10 -0.00 0.21 0.11 -0.00 -0.36 0.11 0.00 -0.36 -0.20 -0.00 0.51 -0.08 -0.00 0.27 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.01 0.02 0.01 0.01 -0.02 0.01 0.00 0.01 0.02 -0.00 0.02 -0.01 -0.00 -0.02 -0.01 0.29 0.00 0.11 -0.00 0.13 0.00 -0.04 0.12 0.30 0.04 0.12 -0.30 -0.14 -0.10 -0.13 0.14 -0.10 0.13 -0.00 -0.10 -0.00 0.00 -0.11 0.00 -0.03 0.05 -0.00 0.03 0.05 0.00 -0.03 0.02 -0.01 -0.04 0.06 -0.01 0.03 0.02 0.01 0.04 0.06 0.01 0.00 -0.01 -0.00 -0.06 -0.00 -0.03 0.06 -0.00 0.03 0.00 -0.05 -0.00 0.00 0.05 -0.00 0.07 0.08 -0.13 -0.07 0.08 0.13 0.18 0.00 0.28 0.02 0.14 -0.21 -0.02 0.14 0.21 -0.18 0.00 -0.28 0.25 -0.22 -0.07 -0.25 -0.22 0.07 -0.00 0.02 0.00 -0.00 -0.06 -0.00 0.18 -0.08 0.18 -0.18 -0.08 -0.18 0.14 -0.05 -0.08 -0.14 -0.05 0.08 -0.00 0.21 0.00 0.00 0.06 -0.00 0.01 -0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.02 -0.01 0.00 -0.02 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.15 -0.06 -0.09 0.15 -0.06 0.09 -0.18 -0.14 0.22 0.29 0.15 0.16 -0.29 0.15 -0.16 0.18 -0.14 -0.22 0.02 0.05 0.28 -0.02 0.05 -0.28 0.00 0.23 -0.00 -0.22 0.00 -0.06 0.07 0.02 0.01 0.07 -0.02 0.01 0.08 0.13 0.01 0.08 -0.13 0.01 -0.22 -0.00 0.04 0.19 -0.00 -0.10 -0.01 -0.04 0.00 -0.01 0.04 0.00 -0.02 -0.04 -0.03 -0.07 0.00 -0.04 -0.02 0.04 -0.03 -0.07 -0.00 -0.04 -0.10 -0.00 -0.00 0.04 -0.01 -0.06 0.04 0.01 -0.06 -0.11 -0.00 0.02 0.05 0.00 0.06 0.18 0.06 0.06 0.18 -0.06 0.06 0.15 0.21 -0.11 -0.24 -0.08 -0.19 -0.24 0.08 -0.19 0.15 -0.21 -0.11 0.01 0.09 0.28 0.01 -0.09 0.28 0.34 -0.00 -0.08 -0.03 -0.00 0.33 -0.01 -0.05 0.03 -0.01 0.05 0.03 -0.03 -0.03 -0.03 -0.03 0.03 -0.03 -0.06 0.00 -0.09 -0.03 0.00 0.17 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.04 -0.01 -0.00 0.02 -0.01 0.00 0.04 -0.01 0.00 0.02 0.01 0.00 -0.04 -0.04 0.00 0.11 -0.04 -0.00 0.11 0.03 0.00 -0.08 0.02 -0.00 -0.06 0.05 0.10 -0.20 0.05 -0.10 -0.20 0.17 0.02 0.29 0.16 0.06 -0.26 0.16 -0.06 -0.26 0.17 -0.02 0.29 -0.29 0.15 -0.01 -0.29 -0.15 -0.01 -0.16 0.00 0.15 -0.08 -0.00 0.12 0.04 0.09 0.03 0.04 -0.09 0.03 0.04 0.13 -0.04 0.04 -0.13 -0.04 -0.10 -0.00 -0.03 0.37 -0.00 0.04 0.01 -0.13 -0.02 0.01 0.13 -0.02 -0.05 -0.14 0.02 -0.17 -0.00 -0.07 -0.05 0.14 0.02 -0.17 0.00 -0.07 -0.22 -0.00 -0.12 0.10 -0.04 0.14 0.10 0.04 0.14 -0.21 -0.00 -0.15 0.22 0.00 0.02 -0.04 -0.05 -0.03 -0.04 0.05 -0.03 -0.09 -0.06 0.03 0.04 0.05 0.03 0.04 -0.05 0.03 -0.09 0.06 0.03 -0.02 -0.07 -0.04 -0.02 0.07 -0.04 0.57 -0.00 0.05 -0.00 0.25 -0.00 0.30 0.18 -0.08 -0.30 0.18 0.08 0.36 -0.13 -0.00 -0.36 -0.13 0.00 -0.00 0.10 0.00 0.00 0.08 0.00 0.04 -0.02 0.02 -0.04 -0.02 -0.02 0.05 -0.05 0.02 0.05 -0.02 0.03 -0.05 -0.05 -0.02 -0.05 -0.02 -0.03 -0.00 -0.02 -0.00 0.05 -0.05 0.02 -0.05 -0.05 -0.02 -0.00 0.06 -0.00 0.00 -0.01 0.00 -0.01 0.15 0.04 0.01 0.15 -0.04 0.19 0.06 -0.02 -0.02 -0.15 0.02 0.02 -0.15 -0.02 -0.19 0.06 0.02 0.02 -0.13 0.06 -0.02 -0.13 -0.06 0.00 0.34 0.00 -0.00 0.03 0.00 0.03 0.02 0.03 -0.03 0.02 -0.03 0.02 -0.03 0.00 -0.02 -0.03 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.22 -0.22 -0.07 0.22 -0.22 0.07 -0.24 0.24 -0.08 -0.16 -0.27 -0.05 0.24 0.24 0.08 0.16 -0.27 0.05 -0.00 0.15 0.00 -0.07 0.33 -0.02 0.07 0.33 0.02 0.00 -0.28 -0.00 -0.00 -0.13 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.19 -0.00 0.06 0.17 0.50 -0.06 0.17 -0.50 -0.10 -0.07 -0.09 0.10 -0.07 0.09 -0.00 -0.06 -0.00 -0.00 -0.09 0.00 0.02 0.05 0.01 -0.02 0.05 -0.01 0.02 -0.02 0.00 0.02 0.05 -0.01 -0.02 -0.02 -0.00 -0.02 0.05 0.01 -0.00 -0.02 -0.00 -0.02 -0.05 -0.01 0.02 -0.05 0.01 -0.00 0.01 -0.00 0.00 0.03 -0.00 -0.03 -0.01 0.13 0.03 -0.01 -0.13 -0.03 -0.04 -0.13 -0.16 -0.01 0.23 0.16 -0.01 -0.23 0.03 -0.04 0.13 -0.18 -0.03 -0.01 0.18 -0.03 0.01 -0.00 -0.10 0.00 0.01 -0.00 -0.01 -0.08 -0.11 -0.09 -0.08 0.11 -0.09 -0.08 -0.21 -0.12 -0.08 0.21 -0.12 0.02 0.00 -0.00 -0.03 0.00 0.39 0.06 -0.09 -0.09 0.06 0.09 -0.09 -0.02 -0.11 0.11 -0.04 -0.02 -0.14 -0.02 0.11 0.11 -0.04 0.02 -0.14 -0.11 0.00 -0.15 0.05 -0.03 0.31 0.05 0.03 0.31 -0.08 -0.00 -0.25 0.14 -0.00 0.01 -0.01 0.05 0.05 -0.01 -0.05 0.05 0.08 0.04 -0.04 -0.06 -0.05 0.07 -0.06 0.05 0.07 0.08 -0.04 -0.04 0.05 0.06 -0.00 0.05 -0.06 -0.00 0.03 -0.00 0.38 0.00 0.28 0.00 -0.17 0.22 -0.22 0.17 0.22 0.22 -0.16 -0.02 0.03 0.16 -0.02 -0.03 0.00 -0.18 -0.00 -0.00 -0.25 -0.00 -0.01 0.03 -0.01 0.01 0.03 0.01 -0.02 0.01 -0.01 -0.01 0.03 -0.01 0.02 0.01 0.01 0.01 0.03 0.01 0.00 -0.01 0.00 -0.05 0.00 -0.01 0.05 0.00 0.01 0.00 -0.04 0.00 -0.00 0.01 -0.00 -0.13 0.10 0.01 0.13 0.10 -0.01 0.05 -0.13 -0.01 0.02 -0.06 0.15 -0.02 -0.06 -0.15 -0.05 -0.13 0.01 0.13 0.04 0.21 -0.13 0.04 -0.21 -0.00 -0.50 -0.00 0.01 -0.00 -0.01 -0.01 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 -0.04 0.00 -0.03 -0.01 -0.04 0.10 -0.01 0.04 0.10 0.06 -0.05 -0.12 -0.19 0.00 0.47 0.06 0.05 -0.12 -0.19 -0.00 0.47 -0.08 -0.00 0.04 0.03 -0.02 0.18 0.03 0.02 0.18 -0.23 -0.00 0.50 0.09 0.00 -0.09 -0.01 0.02 0.01 -0.01 -0.02 0.01 0.02 0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.14 0.00 -0.04 -0.02 -0.00 0.05 0.02 0.04 -0.05 0.02 -0.04 -0.05 0.01 -0.01 -0.07 0.01 0.01 -0.07 -0.04 0.00 -0.01 0.10 0.00 0.25 -0.03 0.07 -0.02 -0.03 -0.07 -0.02 -0.02 0.11 -0.05 -0.05 0.02 0.30 -0.02 -0.11 -0.05 -0.05 -0.02 0.30 0.13 0.00 -0.00 -0.28 0.04 0.33 -0.28 -0.04 0.33 -0.01 -0.00 0.40 -0.07 -0.00 -0.08 0.03 -0.06 -0.01 0.03 0.06 -0.01 -0.07 -0.02 -0.00 0.00 0.04 -0.04 0.00 -0.04 -0.04 -0.07 0.02 -0.00 0.05 -0.01 0.07 0.05 0.01 0.07 0.14 0.00 0.24 0.26 -0.00 -0.06 -0.17 0.13 -0.02 -0.17 -0.13 -0.02 -0.24 0.29 -0.01 -0.24 -0.29 -0.01 0.33 0.00 -0.01 -0.22 0.00 0.10 0.04 -0.06 -0.02 0.04 0.06 -0.02 0.04 -0.10 0.04 -0.03 -0.02 -0.04 0.04 0.10 0.04 -0.03 0.02 -0.04 -0.08 0.00 -0.05 0.14 -0.04 0.11 0.14 0.04 0.11 -0.08 0.00 -0.05 0.06 -0.00 0.05 0.06 -0.07 -0.02 0.06 0.07 -0.02 -0.07 0.04 0.02 0.03 0.04 -0.13 0.03 -0.04 -0.13 -0.07 -0.04 0.02 0.08 0.02 0.12 0.08 -0.02 0.12 -0.37 0.00 0.09 0.07 0.00 -0.02 -0.04 0.00 -0.00 -0.04 -0.00 -0.00 -0.05 0.18 0.00 -0.05 -0.18 0.00 0.10 -0.00 -0.00 0.16 -0.00 0.02 -0.01 0.05 -0.07 -0.01 -0.05 -0.07 -0.03 0.08 -0.01 -0.03 0.03 0.10 -0.03 -0.08 -0.01 -0.03 -0.03 0.10 0.10 0.00 -0.04 -0.25 0.03 0.35 -0.25 -0.03 0.35 -0.01 -0.00 0.28 -0.05 -0.00 0.03 -0.05 0.09 0.03 -0.05 -0.09 0.03 0.12 0.07 -0.00 -0.04 -0.06 0.11 -0.04 0.06 0.11 0.12 -0.07 -0.00 -0.07 0.01 -0.11 -0.07 -0.01 -0.11 0.48 -0.00 0.05 -0.02 -0.00 -0.05 0.02 -0.01 0.05 0.02 0.01 0.05 0.01 -0.04 0.03 0.01 0.04 0.03 -0.02 0.00 0.01 -0.08 -0.00 -0.12 0.04 -0.02 -0.08 0.04 0.02 -0.08 0.01 -0.03 0.01 -0.01 -0.01 0.02 0.01 0.03 0.01 -0.01 0.01 0.02 0.01 0.00 -0.12 -0.13 -0.01 0.58 -0.13 0.01 0.58 -0.15 -0.00 0.38 -0.04 -0.00 0.16 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.02 0.00 0.02 0.01 -0.03 0.02 -0.01 -0.03 -0.02 0.02 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.06 -0.00 -0.10 -0.00 0.47 -0.00 0.04 0.26 -0.11 -0.04 0.26 0.11 0.08 -0.06 0.02 -0.08 -0.06 -0.02 -0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.06 -0.10 -0.03 -0.06 -0.10 0.03 -0.25 -0.24 -0.01 0.10 0.08 -0.22 -0.10 0.08 0.22 0.25 -0.24 0.01 -0.16 0.00 -0.19 0.16 0.00 0.19 0.00 0.25 0.00 0.02 0.00 0.53 -0.04 -0.09 -0.40 -0.04 0.09 -0.40 0.08 0.06 0.12 0.08 -0.06 0.12 -0.01 -0.00 -0.11 -0.07 0.00 -0.16 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.02 -0.03 0.00 0.03 -0.00 -0.07 0.02 0.03 0.00 0.03 0.00 -0.07 -0.01 0.00 -0.04 -0.01 -0.01 0.16 -0.01 0.01 0.16 -0.07 -0.00 0.14 -0.04 -0.00 0.09 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.05 0.01 0.07 -0.05 -0.01 0.07 -0.01 0.01 -0.01 0.05 0.03 0.03 0.05 -0.03 0.03 -0.36 0.00 -0.18 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 -0.05 -0.02 -0.00 0.05 0.03 -0.00 -0.08 -0.13 0.02 0.34 -0.03 -0.00 0.08 0.13 0.02 -0.34 -0.00 0.00 -0.00 -0.18 0.00 0.57 0.18 0.00 -0.57 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.00 0.04 -0.00 0.03 -0.12 -0.04 -0.00 -0.12 0.04 -0.00 -0.10 -0.11 0.09 -0.10 0.11 0.09 0.06 0.00 -0.01 0.16 -0.00 -0.14 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.02 0.03 -0.01 -0.04 0.01 0.05 -0.02 -0.03 -0.01 -0.04 -0.01 0.05 0.02 -0.00 0.02 -0.04 0.02 -0.07 -0.04 -0.02 -0.07 0.04 -0.00 -0.06 0.04 0.00 -0.04 -0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.02 -0.00 -0.05 0.02 0.00 -0.05 -0.01 0.01 -0.00 0.04 0.02 0.03 0.04 -0.02 0.03 0.90 -0.00 -0.07 0.00 0.03 0.00 -0.05 -0.01 0.00 0.05 -0.01 -0.00 -0.03 -0.07 0.07 0.03 -0.07 -0.07 0.00 -0.01 -0.00 0.00 0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 0.03 0.00 0.02 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 -0.02 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 0.98 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 0.04 0.00 0.01 -0.03 0.00 0.09 -0.03 -0.00 0.09 -0.00 0.01 -0.01 0.21 -0.03 -0.52 -0.00 -0.01 -0.01 0.21 0.03 -0.52 0.02 0.00 -0.09 -0.01 0.02 0.02 -0.01 -0.02 0.02 -0.19 0.00 0.53 0.02 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 -0.10 -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 0.03 -0.01 -0.10 -0.03 -0.01 0.10 -0.02 -0.01 0.07 -0.25 0.04 0.54 0.02 -0.01 -0.07 0.25 0.04 -0.54 -0.00 0.01 -0.00 0.14 0.01 -0.33 -0.14 0.01 0.33 -0.00 0.05 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.00 0.00 0.00 -0.00 -0.02 0.02 -0.00 -0.02 -0.02 -0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.09 0.00 -0.03 -0.12 -0.20 -0.07 -0.12 0.20 -0.07 -0.01 -0.04 0.04 -0.37 -0.08 0.01 -0.01 0.04 0.04 -0.37 0.08 0.01 0.28 0.00 0.03 0.04 -0.07 -0.21 0.04 0.07 -0.21 0.19 0.00 0.38 0.01 0.00 0.04 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.45 -0.00 -0.07 -0.00 0.00 0.00 0.01 -0.02 0.00 0.01 0.02 0.00 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.04 0.00 0.01 0.03 0.04 -0.03 0.03 -0.04 -0.03 -0.03 0.00 0.08 -0.05 0.04 0.27 -0.03 -0.00 0.08 -0.05 -0.04 0.27 -0.01 0.00 -0.12 0.14 -0.00 -0.44 0.14 0.00 -0.44 -0.23 -0.00 0.56 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.16 -0.00 0.02 -0.01 0.00 -0.01 0.04 -0.13 0.01 0.04 0.13 0.01 0.03 0.07 -0.01 0.03 -0.07 -0.01 -0.02 -0.00 0.00 -0.14 0.00 0.05 -0.05 0.00 0.02 -0.05 -0.00 0.02 0.03 -0.13 -0.00 -0.10 0.08 -0.22 0.03 0.13 -0.00 -0.10 -0.08 -0.22 0.10 -0.00 0.03 -0.20 -0.27 -0.00 -0.20 0.27 -0.00 0.11 -0.00 0.04 -0.03 -0.00 -0.07 -0.00 0.06 0.02 -0.00 -0.06 0.02 -0.03 -0.05 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.03 0.05 -0.01 0.01 0.01 0.01 0.01 -0.01 0.01 0.69 -0.00 0.11 -0.01 0.00 -0.02 0.02 -0.16 0.02 0.02 0.16 0.02 0.01 0.07 -0.02 0.01 -0.07 -0.02 -0.01 -0.00 0.00 -0.09 0.00 0.01 -0.03 -0.12 -0.00 -0.03 0.12 -0.00 -0.04 0.21 -0.02 0.02 -0.15 -0.04 -0.04 -0.21 -0.02 0.02 0.15 -0.04 -0.02 0.00 -0.01 0.36 0.45 0.14 0.36 -0.45 0.14 -0.03 0.00 -0.02 0.12 0.00 0.03 -0.01 0.08 0.02 -0.01 -0.08 0.02 -0.03 -0.06 -0.01 0.01 -0.00 -0.02 0.01 0.00 -0.02 -0.03 0.06 -0.01 0.02 0.01 0.01 0.02 -0.01 0.01 0.08 -0.00 0.02 -0.00 0.02 0.00 -0.02 -0.01 0.00 0.02 -0.01 -0.00 -0.01 -0.04 -0.00 0.01 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.10 0.00 -0.08 -0.05 -0.01 0.08 -0.05 0.01 0.05 -0.06 0.01 -0.35 0.15 -0.22 -0.05 -0.06 -0.01 0.35 0.15 0.22 0.00 0.07 0.00 0.27 0.06 0.13 -0.27 0.06 -0.13 0.00 0.55 0.00 -0.00 0.07 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.26 0.00 -0.00 -0.00 0.03 0.02 0.12 -0.03 0.02 -0.12 -0.03 0.03 -0.03 0.01 0.03 0.03 0.01 -0.00 0.00 -0.00 -0.17 -0.00 0.02 -0.03 -0.08 0.00 -0.03 0.08 0.00 0.03 0.02 0.01 0.07 -0.16 -0.02 0.03 -0.02 0.01 0.07 0.16 -0.02 0.01 -0.00 -0.00 0.30 0.17 0.08 0.30 -0.17 0.08 0.00 -0.00 0.02 -0.05 -0.00 -0.06 0.03 -0.07 -0.02 0.03 0.07 -0.02 0.02 0.04 0.01 -0.02 0.00 0.03 -0.02 -0.00 0.03 0.02 -0.04 0.01 -0.02 -0.01 -0.02 -0.02 0.01 -0.02 0.75 0.00 0.10 -0.00 0.00 0.01 0.01 0.07 -0.01 0.01 -0.07 -0.01 0.02 -0.02 0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.19 0.00 -0.02 0.00 0.03 0.01 0.00 -0.03 0.01 -0.10 0.07 -0.04 -0.20 0.20 -0.11 -0.10 -0.07 -0.04 -0.20 -0.20 -0.11 0.06 0.00 0.02 -0.50 -0.14 -0.15 -0.50 0.14 -0.15 0.06 0.00 0.02 0.31 0.00 0.09 0.01 -0.04 -0.01 0.01 0.04 -0.01 0.01 0.02 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.18 -0.00 0.02 0.00 0.04 -0.00 -0.04 -0.01 0.00 0.04 -0.01 -0.00 -0.02 -0.10 0.01 0.02 -0.10 -0.01 0.00 -0.01 -0.00 0.00 0.33 0.00 0.05 0.01 0.01 -0.05 0.01 -0.01 0.01 0.03 0.00 0.17 -0.07 0.07 -0.01 0.03 -0.00 -0.17 -0.07 -0.07 -0.00 -0.06 -0.00 0.08 0.08 0.02 -0.08 0.08 -0.02 -0.00 -0.63 -0.00 -0.00 -0.01 -0.00 0.03 0.01 0.02 -0.03 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.02 0.01 0.01 -0.02 0.01 -0.01 -0.00 -0.59 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.08 0.00 0.02 -0.01 0.01 -0.02 -0.01 -0.01 -0.04 -0.01 -0.01 0.15 -0.10 0.06 0.04 -0.01 0.01 -0.15 -0.10 -0.06 -0.00 0.06 -0.00 -0.44 -0.24 -0.15 0.44 -0.24 0.15 -0.00 0.59 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.13 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 -0.08 0.01 0.03 0.08 0.01 -0.03 -0.00 -0.01 0.43 -0.37 0.18 -0.03 0.00 -0.01 0.43 0.37 0.18 -0.00 0.00 -0.00 -0.32 -0.16 -0.11 -0.32 0.16 -0.11 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.36 -0.00 -0.03 0.14 0.05 0.03 0.14 -0.05 -0.06 -0.06 0.02 0.06 -0.06 -0.02 0.00 0.05 0.00 0.00 0.01 -0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.07 0.03 0.02 -0.07 0.03 -0.02 -0.00 0.04 0.00 -0.00 0.01 -0.00 -0.22 0.15 0.49 0.22 0.15 -0.49 -0.00 -0.05 -0.04 0.11 -0.01 -0.20 -0.11 -0.01 0.20 0.00 -0.05 0.04 -0.01 -0.01 0.04 0.01 -0.01 -0.04 0.00 0.27 -0.00 -0.00 0.37 0.00 0.05 -0.14 0.05 -0.05 -0.14 -0.05 0.05 0.08 -0.02 -0.05 0.08 0.02 0.00 -0.05 -0.00 0.00 -0.11 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.02 0.00 0.00 0.00 0.03 0.02 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.03 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.27 -0.34 0.37 -0.27 -0.34 -0.37 0.01 0.07 -0.02 0.01 0.02 -0.07 -0.01 0.02 0.07 -0.01 0.07 0.02 0.16 0.08 0.14 -0.16 0.08 -0.14 -0.00 0.04 0.00 0.00 -0.00 0.06 -0.01 -0.00 -0.08 -0.01 0.00 -0.08 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.01 0.00 0.00 -0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.13 0.62 0.07 0.13 0.62 -0.00 0.01 -0.04 0.07 0.01 -0.18 0.07 -0.01 -0.18 -0.00 -0.01 -0.04 -0.12 -0.05 -0.14 -0.12 0.05 -0.14 -0.06 0.00 0.03 -0.03 0.00 -0.01 -0.04 -0.01 0.00 -0.04 0.01 0.00 -0.08 -0.04 0.02 -0.08 0.04 0.02 0.06 -0.00 0.00 0.04 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.63 0.14 -0.05 0.63 -0.14 -0.05 -0.12 -0.11 -0.00 -0.09 -0.01 0.10 -0.09 0.01 0.10 -0.12 0.11 -0.00 -0.13 -0.03 -0.07 -0.13 0.03 -0.07 -0.06 -0.00 -0.01 -0.00 -0.29 -0.00 0.03 0.08 0.01 -0.03 0.08 -0.01 0.04 0.02 -0.01 -0.04 0.02 0.01 0.00 0.05 0.00 0.00 -0.08 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 0.01 -0.01 0.00 0.04 0.00 0.00 -0.00 0.00 0.52 0.31 0.04 -0.52 0.31 -0.04 -0.14 -0.16 -0.01 -0.06 -0.02 0.05 0.06 -0.02 -0.05 0.14 -0.16 0.01 0.09 0.01 0.06 -0.09 0.01 -0.06 -0.00 0.14 -0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.00 0.11 -0.10 0.03 -0.11 -0.10 -0.03 -0.15 -0.10 -0.05 0.35 -0.27 0.13 0.15 -0.10 0.05 -0.35 -0.27 -0.13 -0.00 0.12 -0.00 0.37 0.18 0.11 -0.37 0.18 -0.11 -0.00 -0.03 -0.00 -0.00 0.28 0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.10 0.06 -0.04 0.10 0.06 0.04 0.01 0.01 0.00 0.40 -0.30 0.16 -0.01 0.01 -0.00 -0.40 -0.30 -0.16 -0.00 -0.12 -0.00 0.26 0.14 0.08 -0.26 0.14 -0.08 -0.00 0.46 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.02 0.00 0.02 -0.01 0.39 -0.06 -0.01 -0.39 -0.06 0.08 -0.06 -0.01 0.08 0.06 -0.01 0.00 -0.00 -0.00 -0.05 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.03 -0.03 0.02 -0.00 0.00 -0.00 0.03 0.03 0.02 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.10 0.53 0.12 -0.10 -0.53 0.12 -0.06 -0.11 -0.01 0.03 -0.04 -0.06 0.03 0.04 -0.06 -0.06 0.11 -0.01 0.05 0.05 0.03 0.05 -0.05 0.03 -0.03 0.00 0.00 0.00 -0.42 -0.00 -0.03 0.44 -0.05 0.03 0.44 0.05 0.05 -0.08 -0.01 -0.05 -0.08 0.01 -0.00 0.05 0.00 -0.00 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 0.01 -0.08 0.05 -0.03 -0.02 0.01 -0.01 0.08 0.05 0.03 0.00 0.01 0.00 -0.08 -0.05 -0.03 0.08 -0.05 0.03 0.00 -0.09 -0.00 0.00 -0.02 0.00 0.09 -0.39 -0.08 -0.09 -0.39 0.08 0.04 0.07 0.01 -0.02 0.03 0.04 0.02 0.03 -0.04 -0.04 0.07 -0.01 0.04 0.04 0.02 -0.04 0.04 -0.02 -0.00 -0.09 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.13 -0.05 -0.04 0.13 -0.05 0.04 0.16 -0.01 0.05 0.21 -0.33 0.08 -0.16 -0.01 -0.05 -0.21 -0.33 -0.08 -0.00 0.11 -0.00 -0.24 -0.26 -0.08 0.24 -0.26 0.08 -0.00 -0.54 -0.00 -0.00 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 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.08 0.11 -0.03 -0.08 -0.11 -0.03 -0.11 -0.12 -0.04 0.38 -0.20 0.15 -0.11 0.12 -0.04 0.38 0.20 0.15 0.11 0.00 0.04 0.42 0.17 0.13 0.42 -0.17 0.13 0.14 -0.00 0.05 0.10 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 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.02 0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.03 0.00 -0.09 0.20 -0.03 0.09 0.20 0.03 -0.10 -0.24 -0.03 0.20 0.02 0.08 0.10 -0.24 0.03 -0.20 0.02 -0.08 -0.00 0.44 0.00 0.23 -0.10 0.07 -0.23 -0.10 -0.07 -0.00 -0.51 -0.00 0.00 -0.29 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -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 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.30 -0.10 0.10 0.30 0.10 0.10 -0.28 -0.07 -0.09 -0.25 0.33 -0.10 -0.28 0.07 -0.09 -0.25 -0.33 -0.10 0.13 0.00 0.04 0.19 0.22 0.06 0.19 -0.22 0.06 0.16 -0.00 0.05 -0.16 -0.00 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.00 -0.01 -0.00 -0.02 0.00 0.53 0.02 -0.13 -0.53 0.02 0.13 -0.43 -0.03 0.10 0.43 -0.03 -0.10 0.00 0.02 0.00 0.00 0.06 -0.00 0.01 -0.01 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 0.01 -0.00 0.01 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.02 -0.00 0.00 0.02 0.00 0.03 -0.03 -0.01 -0.03 -0.03 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.13 0.00 0.00 0.53 0.03 -0.12 0.53 -0.03 -0.12 -0.41 -0.03 0.10 -0.41 0.03 0.10 -0.14 0.00 0.01 0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.03 0.03 0.01 -0.03 -0.03 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.00 0.06 0.81 0.00 -0.05 -0.13 -0.01 0.02 -0.13 0.01 0.02 0.06 0.01 -0.01 0.06 -0.01 -0.01 -0.54 0.00 0.03 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.05 -0.00 -0.01 0.05 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.04 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.09 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.08 -0.00 0.99 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.06 -0.09 -0.02 0.01 0.02 0.00 -0.06 0.09 -0.02 -0.07 0.00 -0.02 -0.13 0.26 -0.04 -0.13 -0.26 -0.04 0.85 0.00 0.28 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.04 -0.01 0.03 -0.04 0.01 -0.01 0.03 -0.00 0.32 0.50 0.10 0.01 0.03 0.00 -0.32 0.50 -0.10 0.00 -0.00 0.00 0.16 -0.32 0.05 -0.16 -0.32 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.01 -0.03 0.04 -0.01 -0.01 0.02 -0.00 0.32 0.49 0.10 -0.01 -0.02 -0.00 0.32 -0.49 0.10 -0.03 -0.00 -0.01 0.13 -0.26 0.04 0.13 0.26 0.04 0.32 0.00 0.10 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.01 0.02 -0.03 0.01 0.03 -0.05 0.01 0.19 0.30 0.06 -0.03 -0.05 -0.01 -0.19 0.30 -0.06 -0.00 0.00 -0.00 -0.27 0.53 -0.09 0.27 0.53 0.09 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 -0.02 0.03 -0.01 0.02 -0.05 0.01 0.19 0.29 0.06 0.02 0.05 0.01 0.19 -0.29 0.06 0.03 0.00 0.01 -0.26 0.50 -0.09 -0.26 -0.50 -0.09 -0.27 -0.00 -0.09 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 6 7 7 8 5 6 6 6 1 6 1 6 1 1 1 7 6 6 9 9 9 9 9 9 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 7 7 8 5 6 6 6 1 6 1 6 1 1 1 7 6 6 9 9 9 9 9 9 1 12.00000 12.00000 12.00000 14.00307 14.00307 15.99491 11.00931 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 14.00307 12.00000 12.00000 18.99840 18.99840 18.99840 18.99840 18.99840 18.99840 1.00783 309.05081 0.99999 -0.0 0.00485 0.0 1.0 0.0 -0.00485 -0.0 0.99999 asymmetric 1 0.01643 0.01179 0.00739 0.34244 0.24575 0.15396 447091.1 43.70 51.94 67.96 70.91 97.51 100.29 169.79 217.40 223.66 294.38 312.41 362.13 380.99 421.44 443.39 475.21 525.71 596.39 607.95 614.52 651.26 744.40 753.94 788.31 810.02 864.44 904.93 959.87 964.46 974.36 1015.00 1031.17 1067.28 1088.78 1120.68 1165.07 1207.97 1269.01 1312.66 1332.92 1387.90 1464.86 1512.24 1513.68 1520.22 1548.29 1562.22 1586.59 1593.98 1644.34 1683.98 1690.87 1771.78 1787.88 1791.37 1798.80 1831.74 1835.26 1930.25 1969.50 1988.97 2018.95 2175.21 2201.48 2405.98 2472.77 2573.37 2605.82 2689.60 3554.07 4642.53 4661.67 4665.95 4677.03 4682.03 0.170288 0.187562 0.188506 0.122540 -1246.630876 -1246.613602 -1246.612658 -1246.678624 117.697 63.990 138.836 0.000 0.000 0.000 0.889 2.981 43.081 0.889 2.981 34.472 115.919 58.028 61.283 1 0.594 1.984 5.805 2 0.594 1.982 5.463 3 0.595 1.979 4.930 4 0.595 1.978 4.846 5 0.598 1.970 4.217 6 0.598 1.969 4.162 7 0.608 1.934 3.133 8 0.619 1.901 2.658 9 0.620 1.897 2.604 10 0.640 1.833 2.091 11 0.646 1.815 1.983 12 0.664 1.760 1.719 13 0.671 1.738 1.630 14 0.688 1.687 1.457 15 0.698 1.658 1.372 16 0.713 1.615 1.259 17 0.739 1.543 1.099 18 0.778 1.439 0.911 19 0.785 1.421 0.883 20 0.789 1.411 0.868 21 0.811 1.355 0.788 22 0.872 1.211 0.616 23 0.879 1.197 0.601 24 0.903 1.144 0.549 25 0.919 1.111 0.518 26 0.959 1.030 0.448 0.431949e-56 -56.364568 -129.784213 0.917079e+22 21.962407 50.570311 0.265287e-71 -71.576284 -164.810485 1 0.681594e+01 0.833526 1.919264 2 0.573354e+01 0.758423 1.746332 3 0.437795e+01 0.641271 1.476580 4 0.419470e+01 0.622701 1.433823 5 0.304413e+01 0.483464 1.113217 6 0.295894e+01 0.471136 1.084831 7 0.173246e+01 0.238663 0.549542 8 0.134155e+01 0.127606 0.293824 9 0.130232e+01 0.114718 0.264148 10 0.972820e+00 -0.011968 -0.027557 11 0.912058e+00 -0.039978 -0.092052 12 0.774818e+00 -0.110800 -0.255127 13 0.731749e+00 -0.135638 -0.312318 14 0.651828e+00 -0.185867 -0.427975 15 0.614253e+00 -0.211653 -0.487349 16 0.565601e+00 -0.247490 -0.569867 17 0.499832e+00 -0.301176 -0.693484 18 0.425372e+00 -0.371231 -0.854790 19 0.414744e+00 -0.382220 -0.880095 20 0.408862e+00 -0.388424 -0.894379 21 0.378040e+00 -0.422462 -0.972755 22 0.312725e+00 -0.504837 -1.162430 23 0.306895e+00 -0.513011 -1.181251 24 0.287001e+00 -0.542116 -1.248269 25 0.275260e+00 -0.560258 -1.290041 26 0.248320e+00 -0.604988 -1.393036 0.563236e+07 6.750691 15.544039 1 0.733426e+01 0.865356 1.992556 2 0.625530e+01 0.796248 1.833429 3 0.490641e+01 0.690764 1.590542 4 0.472440e+01 0.674347 1.552740 5 0.358492e+01 0.554480 1.276737 6 0.350089e+01 0.544178 1.253017 7 0.230317e+01 0.362326 0.834286 8 0.193169e+01 0.285938 0.658398 9 0.189501e+01 0.277610 0.639222 10 0.159379e+01 0.202431 0.466115 11 0.154012e+01 0.187555 0.431860 12 0.142214e+01 0.152943 0.352163 13 0.138626e+01 0.141845 0.326609 14 0.132151e+01 0.121071 0.278775 15 0.129203e+01 0.111271 0.256212 16 0.125492e+01 0.098616 0.227072 17 0.120699e+01 0.081703 0.188128 18 0.115646e+01 0.063131 0.145365 19 0.114962e+01 0.060556 0.139436 20 0.114589e+01 0.059141 0.136177 21 0.112683e+01 0.051858 0.119407 22 0.108974e+01 0.037324 0.085942 23 0.108667e+01 0.036099 0.083120 24 0.107652e+01 0.032020 0.073729 25 0.107076e+01 0.029692 0.068369 26 0.105827e+01 0.024596 0.056633 0.100000e+01 0.000000 0.000000 0.213550e+09 8.329499 19.179380 0.762461e+07 6.882218 15.846892 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.9472 0.0000 -0.8878 10.9831 -89.8335 -121.1856 -116.4949 -0.0000 5.3709 0.0000 19.3378 -12.0143 -7.3236 -0.0000 5.3709 0.0000 -147.8973 -0.0000 -15.1374 -15.0941 0.0000 -28.8547 32.8967 -0.0000 -6.2211 -0.0000 -3766.3216 -2656.8707 -352.2301 -0.0000 135.7905 -0.0000 0.0000 -6.9403 -0.0000 -1110.3842 -850.7478 -495.5788 0.0000 3.2528 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1246.8011641 9.989E-10 2.317E-5 0.170288 0.1875616 -1246.6136024 -1246.6126583 -1246.6786238 14.5946071,-8.9323098,-5.6622973,0.0000501,-3.4041922,-0.0000477 C01 [X(C10H6B1F6N3O1)] 4.3153499 0.0000034 -0.2226023 1.2186523 -0.0000006 0.0440358 0.0000006 0.5589437 0.0000031 -0.0354486 0.0000031 0.3440319 0.0427677 0.0601027 0.0096958 0.2172283 0.1472854 0.0932639 0.0376023 0.0810892 -0.0125315 0.0427677 -0.060103 0.009694 -0.2172293 0.1472904 -0.0932593 0.0375961 -0.0810846 -0.0125365 -0.7008824 -0.1323095 0.0486517 0.0158208 -0.6454254 0.0597844 0.0793794 -0.1234228 -0.2979613 -0.7008825 0.1323081 0.0486555 -0.0158231 -0.6454272 -0.0597944 0.079379 0.1234128 -0.2979594 -1.1491787 0.0000012 -0.0850878 0.000001 -0.4609551 -0.0000021 -0.0713661 -0.000002 -0.3186273 1.6414321 0.0000009 -0.0571556 0.0000043 0.7084016 0.0000036 -0.2983905 0.0000036 0.4593989 0.2574 0.2504163 -0.0499073 -0.2073308 0.0409627 0.0210895 -0.0464544 -0.0580281 0.0673 0.2574 -0.2504148 -0.0499145 0.2073322 0.0409616 -0.0210903 -0.0464485 0.0580274 0.0673011 -0.2455487 -0.32841 0.0271366 -0.149869 -0.0736171 0.0385336 0.0351211 0.1021173 -0.1056687 0.257065 -0.0103493 0.0058805 0.0041147 0.1145206 -0.0060609 -0.0014556 -0.0052968 0.1061605 -0.2455488 0.3284092 0.0271461 0.149868 -0.073613 -0.0385326 0.0351254 -0.1021164 -0.1056727 0.257065 0.0103491 0.0058808 -0.0041147 0.1145203 0.0060612 -0.0014557 0.0052971 0.1061609 0.1804961 0.0000009 -0.0640248 0.0000007 0.2545261 0.0000038 -0.0497157 0.0000038 -0.0114783 0.0698058 0.0238119 0.0138672 0.0296422 0.0243043 -0.0088158 0.015256 -0.0103129 0.1269712 0.0698058 -0.0238123 0.0138665 -0.0296426 0.0243037 0.0088129 0.0152551 0.0103099 0.1269717 -0.0013547 -0.0000005 0.0317707 -0.0000005 0.0991066 -0.0000001 0.0343445 0. 0.1069515 -0.7637741 -0.0000011 0.077172 -0.0000027 -0.1905835 -0.0000012 0.1814245 -0.0000012 -0.1046859 1.5693728 -0.1422445 -0.0404053 -0.3217922 1.7079575 -0.0291636 0.0549454 -0.0355182 1.6245642 1.5693728 0.1422457 -0.0404013 0.3217906 1.7079557 0.029166 0.0549546 0.0355206 1.624566 -0.4704922 -0.2043459 0.0182472 -0.1656587 -0.835791 0.0590782 0.0054351 0.0735605 -0.2920861 -0.4698163 0.0810824 -0.2566959 0.1397042 -0.4170689 0.0450961 -0.3053005 0.0351085 -0.7860657 -0.4698162 -0.081075 -0.2566982 -0.1396953 -0.4170667 -0.0450854 -0.3053045 -0.0350979 -0.786068 -0.4704922 0.2043455 0.0182531 0.1656586 -0.8357871 -0.059094 0.0054399 -0.0735762 -0.2920899 -0.7013516 -0.2335737 0.2684366 -0.3106398 -0.4825831 0.0881766 0.2574248 0.0821512 -0.532012 -0.7013517 0.2335659 0.2684434 0.3106323 -0.4825782 -0.0881752 0.2574338 -0.0821497 -0.532017 -0.3429128 0.0000005 -0.036543 0.0000003 -0.1305438 0.0000021 -0.0247769 0.000002 -0.2729175 187.3552784|0.0000235|130.9531554|-1.4365664|0.0006953|82.5427599 -0.000087756 -0.000000004 0.000026166 0.000049328 0.000047732 -0.000003801 0.000049323 -0.000047728 -0.000003792 -0.000000572 -0.000047974 -0.000034550 -0.000000574 0.000047972 -0.000034550 0.000055703 0.000000002 -0.000010481 0.000023418 0.000000003 0.000085018 -0.000019250 0.000001072 -0.000001146 -0.000019248 -0.000001058 -0.000001148 0.000000768 0.000000805 0.000001917 -0.000002558 -0.000002103 0.000005311 0.000000774 -0.000000807 0.000001915 -0.000002557 0.000002104 0.000005312 -0.000000806 0.000000002 0.000002021 0.000000295 -0.000000443 -0.000000688 0.000000295 0.000000443 -0.000000688 -0.000001297 -0.000000000 -0.000001088 -0.000014238 -0.000000017 0.000005153 0.000001494 0.000008487 -0.000017048 0.000001493 -0.000008487 -0.000017044 -0.000007575 -0.000005182 0.000007766 0.000006577 -0.000004518 0.000009138 0.000006579 0.000004517 0.000009141 -0.000007576 0.000005183 0.000007765 -0.000012418 -0.000011588 0.000012610 -0.000012415 0.000011588 0.000012610 -0.000007206 0.000000001 -0.000065818 302.9279191999999 AuxInfo=1/0/N:14,10,12,8,9,1,2,3,20,19,7,23,24,25,21,22,26,4,5,18,6/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,18.2,19.2,21.1/rA:27nC3C3C3N2N2O1B4C3C3C3HC3HC3HHHNCCFFFFFFH/rB:s1;s1;s2;s3;s1;s4s5;;;s8;s8;s9;s9;s10s12;s10;s12;s14;s7s8s9;s3;s2;s19;s19;s20;s20;s20;s19;s7;/rC:-1.745,0,.1217;-.9154,-1.2652,.166;-.9154,1.2652,.1661;.3044,-1.2867,.4874;.3044,1.2866,.4875;-2.9451,0,.0157;.9489,0,.934;3.1043,-1.1652,.1985;3.1043,1.1652,.1985;4.4338,-1.2006,-.1935;2.497,-2.0582,.3576;4.4338,1.2006,-.1935;2.497,2.0582,.3577;5.112,0,-.3916;4.923,-2.1632,-.3434;4.923,2.1632,-.3434;6.159,0,-.7012;2.4667,0,.3913;-1.625,2.5585,-.2398;-1.625,-2.5585,-.2399;-.7706,3.5745,-.2924;-2.1829,2.4325,-1.4461;-2.1829,-2.4325,-1.4462;-.7706,-3.5745,-.2925;-2.5829,-2.8726,.6307;-2.5829,2.8726,.6308;1.0157,0,2.1593; Gaussian 16 4-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 75 C1[X(C10H6BF6N3O)] RwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9279191999999 AuxInfo=1/0/N:14,10,12,8,9,1,2,3,20,19,7,23,24,25,21,22,26,4,5,18,6/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,18.2,19.2,21.1/rA:27nC3C3C3N2N2O1B4C3C3C3HC3HC3HHHNCCFFFFFFH/rB:s1;s1;s2;s3;s1;s4s5;;;s8;s8;s9;s9;s10s12;s10;s12;s14;s7s8s9;s3;s2;s19;s19;s20;s20;s20;s19;s7;/rC:-1.745,0,.1217;-.9154,-1.2652,.166;-.9154,1.2652,.1661;.3044,-1.2867,.4874;.3044,1.2866,.4875;-2.9451,0,.0157;.9489,0,.934;3.1043,-1.1652,.1985;3.1043,1.1652,.1985;4.4338,-1.2006,-.1935;2.497,-2.0582,.3577;4.4338,1.2006,-.1935;2.497,2.0582,.3577;5.112,0,-.3916;4.923,-2.1632,-.3434;4.923,2.1632,-.3434;6.159,0,-.7012;2.4667,0,.3913;-1.625,2.5585,-.2398;-1.625,-2.5585,-.2399;-.7706,3.5745,-.2924;-2.1829,2.4325,-1.4461;-2.1829,-2.4325,-1.4462;-.7706,-3.5745,-.2925;-2.5829,-2.8726,.6307;-2.5829,2.8726,.6308;1.0157,0,2.1593; chk=6_H.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 12 12 12 14 14 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 19 19 19 19 19 19 1 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 0 0 0 2 2 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 846 A 735 A 735 1173 846 77 77 1735.4536530533 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172857108 0.000000 1.513636 0.000000 1.513636 2.530477 0.000000 2.447313 1.261592 2.846622 0.000000 2.447313 2.846622 1.261592 2.573288 0.000000 1.204721 2.396470 2.396470 3.526613 3.526613 0.000000 2.813791 2.380416 2.380416 1.506765 1.506765 4.000836 0.000000 4.987928 4.021051 4.697432 2.817395 3.732894 6.163273 2.558174 0.000000 4.987928 4.697432 4.021051 3.732894 2.817395 6.163273 2.558174 2.330396 0.000000 6.302237 5.361616 5.901099 4.186037 4.868445 7.478807 3.854440 1.386509 2.741904 0.000000 4.720925 3.508599 4.767260 2.328077 4.001583 5.828373 2.639142 1.091580 3.283966 2.188649 0.000000 6.302237 5.901099 5.361616 4.868445 4.186037 7.478807 3.854440 2.741904 1.386509 2.401149 3.830707 0.000000 4.720925 4.767260 3.508599 4.001583 2.328077 5.828373 2.639142 3.283966 1.091580 3.830707 4.116418 2.188649 0.000000 6.876245 6.183984 6.183984 5.053886 5.053886 8.067407 4.369070 2.395198 2.395198 1.393086 3.411133 1.393086 3.411133 0.000000 7.025529 5.928956 6.789713 4.773906 5.824352 8.167917 4.701515 2.144124 3.831362 1.090137 2.527394 3.402436 4.919016 2.171946 0.000000 7.025529 6.789713 5.928956 5.824352 4.773906 8.167917 4.701515 3.831362 2.144124 3.402436 4.919016 1.090137 2.527394 2.171946 4.326332 0.000000 7.946769 7.238805 7.238805 6.111077 6.111077 9.132291 5.460688 3.390959 3.390959 2.162338 4.332155 2.162338 4.332155 1.091806 2.516964 2.516964 0.000000 4.220372 3.618046 3.618046 2.518019 2.518019 5.424820 1.611909 1.342142 1.342142 2.377518 2.058707 2.377518 2.058707 2.758737 3.354446 3.354446 3.850543 0.000000 2.586730 3.910173 1.529993 4.363115 2.422630 2.890340 3.814340 6.035246 4.949691 7.130312 6.217909 6.209232 4.195054 7.208077 8.073474 6.560711 8.206675 4.866871 0.000000 2.586730 1.529993 3.910173 2.422630 4.363115 2.890340 3.814340 4.949691 6.035246 6.209232 4.195054 7.130312 6.217909 7.208077 6.560711 8.073474 8.206675 4.866871 5.117049 0.000000 3.728006 4.863571 2.358788 5.039317 2.645416 4.195270 4.151902 6.141733 4.589207 7.063787 6.544307 5.721120 3.660544 6.884244 8.083378 5.866170 7.807974 4.870842 1.328488 6.192478 0.000000 2.926876 4.228318 2.359671 4.874119 3.352333 2.938526 4.624974 6.603182 5.680209 7.651671 6.732130 6.845919 5.029457 7.761734 8.534004 7.195961 8.721177 5.559834 1.334980 5.164913 2.151676 0.000000 2.926876 2.359671 4.228318 3.352333 4.874119 2.938526 4.624974 5.680209 6.603182 6.845919 5.029457 7.651671 6.732130 7.761734 7.195962 8.534004 8.721177 5.559834 5.164913 1.334980 6.277683 4.864943 0.000000 3.728006 2.358788 4.863570 2.645416 5.039317 4.195270 4.151902 4.589207 6.141733 5.721120 3.660544 7.063787 6.544307 6.884244 5.866170 8.083378 7.807974 4.870842 6.192478 1.328488 7.149023 6.277683 2.151676 0.000000 3.035307 2.362230 4.485346 3.297291 5.065204 2.959958 4.562641 5.953652 6.988180 7.260054 5.152038 8.154972 7.084724 8.277008 7.601997 9.090995 9.297683 5.814445 5.583267 1.331988 6.760319 5.711159 2.160340 2.151525 0.000000 3.035307 4.485346 2.362230 5.065204 3.297291 2.959958 4.562641 6.988180 5.953652 8.154972 7.084724 7.260054 5.152038 8.277007 9.090995 7.601997 9.297683 5.814445 1.331988 5.583267 2.151525 2.160340 5.711159 6.760319 5.745241 0.000000 3.431286 3.050109 3.050109 2.226345 2.226345 4.503643 1.227120 3.092716 3.092716 4.319769 3.110734 4.319769 3.110734 4.825713 5.119570 5.119570 5.885304 2.287252 4.390384 4.390384 4.688204 5.398814 5.398814 4.688204 4.851634 4.851634 0.000000 C10H6BF6N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9279191999999 AuxInfo=1/0/N:14,10,12,8,9,1,2,3,20,19,7,23,24,25,21,22,26,4,5,18,6/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.4,18.2,19.2,21.1/rA:27nC3C3C3N2N2O1B4C3C3C3HC3HC3HHHNCCFFFFFFH/rB:s1;s1;s2;s3;s1;s4s5;;;s8;s8;s9;s9;s10s12;s10;s12;s14;s7s8s9;s3;s2;s19;s19;s20;s20;s20;s19;s7;/rC:1.7735,0,.2163;.9429,1.2652,.2363;.9429,-1.2652,.2363;-.2858,1.2866,.5218;-.2858,-1.2866,.5218;2.9762,0,.1457;-.9432,0,.9492;-3.076,1.1652,.1507;-3.076,-1.1652,.1507;-4.3934,1.2006,-.2802;-2.4737,2.0582,.3276;-4.3934,-1.2006,-.2802;-2.4737,-2.0582,.3276;-5.0655,0,-.4982;-4.878,2.1632,-.4444;-4.878,-2.1632,-.4444;-6.103,0,-.8384;-2.4443,0,.3621;1.6641,-2.5585,-.1486;1.6641,2.5585,-.1486;.8117,-3.5745,-.2262;2.2572,-2.4325,-1.3379;2.2572,2.4325,-1.3379;.8117,3.5745,-.2262;2.596,2.8726,.7498;2.596,-2.8726,.7498;-1.0459,0,2.172; 0.3424435 0.2457506 0.1539633 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 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= 832 832 832 832 832 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1247.61669496560 -1247.76747075883 -0.150775793233 -1248.22995021439 -0.462479455561 -1248.23134189828 -0.001391683882 -1248.23135994608 -0.000018047805 -1248.23137238731 -0.000012441228 -1248.23137282678 -0.000000439468 -1248.23137292759 -0.000000100817 -1248.23137294118 -0.000000013590 -1248.23137294338 -0.000000002200 -1248.23137294391 -0.000000000524 -1248.23137294400 -0.000000000087 -1248.23137294403 -0.000000000030 -1248.23137294 13 1.243229435621e+03 -6.412852683899e+03 2.185955507991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571414714 LenY= 1570698152 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT4226S Wed Sep 4 16:41:01 2024 -24.83590 -24.83590 -24.83560 -24.83560 -24.83483 -24.83483 -19.26748 -14.54133 -14.44274 -14.44273 -10.53108 -10.53108 -10.40163 -10.38532 -10.38530 -10.36660 -10.36155 -10.36155 -10.35381 -10.35379 -6.86310 -1.42102 -1.42097 -1.32856 -1.32851 -1.32813 -1.32813 -1.17705 -1.13447 -1.05364 -1.01389 -0.96992 -0.92722 -0.84557 -0.83378 -0.79481 -0.79159 -0.78350 -0.74117 -0.72639 -0.70222 -0.68819 -0.68567 -0.68526 -0.68134 -0.63933 -0.63845 -0.62312 -0.61103 -0.59020 -0.57764 -0.56750 -0.56656 -0.56323 -0.56040 -0.55925 -0.55665 -0.55506 -0.53992 -0.52281 -0.51667 -0.51461 -0.51051 -0.50513 -0.50220 -0.49677 -0.49661 -0.48232 -0.47574 -0.46846 -0.43181 -0.43045 -0.40770 -0.40646 -0.40004 -0.37843 -0.31004 -0.03489 -0.03274 -0.00693 0.03338 0.09258 0.11366 0.12631 0.12773 0.13766 0.14078 0.14749 0.15786 0.16608 0.17747 0.19497 0.20190 0.20822 0.21924 0.22372 0.23809 0.23860 0.24759 0.25092 0.25803 0.26153 0.26489 0.27375 0.28026 0.28403 0.28588 0.29249 0.30100 0.30529 0.31328 0.31560 0.33523 0.33685 0.34268 0.34374 0.34558 0.35471 0.35528 0.36034 0.36767 0.36784 0.38114 0.38512 0.38785 0.39365 0.39527 0.40152 0.40823 0.42200 0.43612 0.43950 0.44377 0.44651 0.44881 0.45596 0.45892 0.46074 0.47923 0.48807 0.48962 0.49233 0.50451 0.50457 0.50630 0.51043 0.52066 0.52792 0.53488 0.53938 0.54627 0.56146 0.56480 0.57359 0.57736 0.59230 0.59737 0.61215 0.62062 0.62725 0.63034 0.63282 0.64236 0.65121 0.65439 0.65578 0.66853 0.67203 0.67232 0.68597 0.69212 0.70016 0.70121 0.70942 0.71080 0.71429 0.71833 0.74146 0.75002 0.75922 0.76672 0.78251 0.79090 0.79123 0.79840 0.80505 0.81549 0.82082 0.82743 0.83425 0.84186 0.84853 0.84912 0.86083 0.86996 0.88092 0.88097 0.88842 0.89486 0.90088 0.91265 0.91571 0.92206 0.92920 0.93246 0.94456 0.95494 0.96271 0.96993 0.97489 1.00023 1.00253 1.00673 1.01120 1.02174 1.02738 1.03763 1.03914 1.04630 1.05563 1.05718 1.06252 1.06884 1.07485 1.07509 1.10236 1.10538 1.11537 1.11624 1.12857 1.13006 1.14963 1.15919 1.16191 1.17144 1.17171 1.20004 1.21025 1.21710 1.22140 1.23882 1.25574 1.26415 1.27158 1.27477 1.27908 1.30713 1.31696 1.32774 1.32898 1.33504 1.33800 1.35901 1.36563 1.38991 1.39069 1.40013 1.40756 1.41769 1.42258 1.42587 1.44388 1.45306 1.45737 1.47293 1.48748 1.49951 1.50740 1.52475 1.53044 1.54742 1.54898 1.57583 1.58261 1.59147 1.60220 1.62297 1.62866 1.63121 1.65133 1.65367 1.65714 1.65877 1.67328 1.69281 1.70312 1.71684 1.71795 1.71853 1.72398 1.73124 1.73720 1.74552 1.76651 1.78524 1.79151 1.80158 1.82922 1.83150 1.83607 1.84433 1.86053 1.87447 1.89538 1.91350 1.93224 1.93552 1.94217 1.95050 1.96358 1.97487 1.98818 1.99955 2.00552 2.00992 2.01575 2.02139 2.03671 2.05210 2.05915 2.06201 2.09115 2.09283 2.10932 2.11260 2.11862 2.14064 2.15302 2.16614 2.17836 2.18829 2.19263 2.21547 2.21615 2.22661 2.25924 2.27578 2.31141 2.32640 2.32747 2.33515 2.35539 2.36138 2.37616 2.38136 2.38860 2.39841 2.39906 2.41233 2.42320 2.42454 2.44013 2.44076 2.44689 2.45486 2.46876 2.47383 2.47642 2.48597 2.49477 2.49672 2.50689 2.52880 2.54351 2.55851 2.58060 2.60028 2.60359 2.60753 2.62203 2.64139 2.64307 2.65291 2.65752 2.65753 2.66935 2.67653 2.69460 2.70587 2.71679 2.73030 2.76530 2.76706 2.78266 2.78948 2.80603 2.81996 2.82673 2.83907 2.83946 2.84569 2.85654 2.86859 2.88995 2.89632 2.90474 2.93513 2.94287 2.95515 2.96175 2.96675 2.98976 2.99278 3.00141 3.01328 3.02203 3.03914 3.04062 3.04643 3.05930 3.06137 3.06489 3.07007 3.08815 3.09540 3.11522 3.13045 3.13298 3.14169 3.14424 3.14718 3.15401 3.17498 3.18055 3.18453 3.18663 3.19937 3.20189 3.21482 3.22714 3.23060 3.23333 3.23436 3.23899 3.24475 3.25689 3.26791 3.27723 3.28079 3.28981 3.29493 3.30136 3.30611 3.31334 3.32715 3.34307 3.34883 3.34902 3.36025 3.36388 3.37547 3.39183 3.39588 3.40304 3.41780 3.42205 3.43381 3.43970 3.44604 3.45575 3.46189 3.46816 3.47321 3.48780 3.50925 3.51562 3.51768 3.52779 3.54046 3.55191 3.55476 3.58531 3.58568 3.60609 3.61043 3.62115 3.64252 3.66547 3.68487 3.69106 3.70174 3.71342 3.72423 3.74740 3.75034 3.76392 3.77347 3.81346 3.81355 3.82000 3.83528 3.83562 3.83819 3.84566 3.84649 3.85859 3.86435 3.86642 3.87036 3.89074 3.90533 3.90784 3.91572 3.93042 3.94132 3.94550 3.95852 3.96394 3.97670 3.97934 3.99132 3.99222 4.00433 4.01290 4.02770 4.03557 4.05330 4.06747 4.07650 4.07713 4.07925 4.09327 4.10353 4.11147 4.11785 4.13291 4.15382 4.15814 4.16286 4.19160 4.19615 4.19938 4.20716 4.21048 4.23938 4.25710 4.26364 4.26847 4.28361 4.30039 4.30381 4.33493 4.34744 4.35256 4.37772 4.38806 4.38996 4.40338 4.43398 4.43698 4.45162 4.46792 4.48305 4.50841 4.54022 4.56408 4.59617 4.62671 4.63258 4.63756 4.64644 4.66424 4.68140 4.71220 4.73582 4.75258 4.76158 4.76828 4.79165 4.80963 4.81654 4.83676 4.85982 4.90778 4.92365 4.94544 4.96016 4.96601 4.98149 5.01515 5.01950 5.04767 5.04834 5.07087 5.08879 5.09341 5.09703 5.13673 5.16718 5.17495 5.19987 5.21563 5.22267 5.24249 5.25092 5.26000 5.26516 5.28384 5.31695 5.31804 5.32270 5.33238 5.34888 5.36702 5.38028 5.38850 5.38954 5.44397 5.47851 5.49293 5.50926 5.53550 5.54436 5.55841 5.57638 5.64698 5.64783 5.67945 5.68120 5.69197 5.72977 5.74216 5.77177 5.79403 5.81717 5.83052 5.99332 6.02294 6.05291 6.09287 6.20228 6.20523 6.24476 6.26658 6.47452 6.54021 6.71339 6.78703 6.80003 6.88730 6.88973 6.90197 6.93211 6.93259 6.93369 6.93466 6.94130 6.94147 6.94515 6.94574 6.94672 6.94751 6.95365 6.95846 6.95935 6.96493 6.96952 6.98061 7.06156 7.06515 7.07711 7.07949 7.09164 7.09905 7.14461 7.15340 7.15503 7.16876 7.20029 7.20164 7.23203 7.23375 7.45430 7.45952 7.47279 7.47702 7.51459 7.53824 7.62585 7.62628 7.69269 7.69576 7.71834 7.72596 8.37508 8.37634 8.40503 8.40594 8.40950 8.41172 8.54952 8.55528 8.58248 8.58377 8.65485 8.66240 8.79133 8.79334 8.87091 8.87714 8.88682 8.89614 8.98167 8.98732 9.03767 9.04059 9.08533 9.08554 9.09800 9.09921 9.19777 9.20110 9.24383 9.24976 16.02826 22.97129 22.99663 23.00263 23.09723 23.13600 23.18209 23.21323 23.31361 23.46296 23.83695 32.60860 32.67748 32.98109 44.08295 57.23770 57.25530 57.38767 57.39499 57.44939 57.51498 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C N N O B C C C H C H C H H H N C C F F F F F F H 0.153201 -0.024054 -0.024054 -0.251740 -0.251740 -0.266453 0.079303 0.053716 0.053716 -0.137732 0.156086 -0.137732 0.156086 -0.034725 0.139976 0.139976 0.144452 -0.035200 0.540898 0.540898 -0.168460 -0.172531 -0.172531 -0.168460 -0.167397 -0.167397 0.021901 -0.00000 -10.9225 0.0000 -0.8765 10.9576 -89.8238 -121.7196 -117.0930 -0.0000 5.4198 0.0000 19.7217 -12.1742 -7.5475 -0.0000 5.4198 0.0000 -152.3304 -0.0000 -15.1713 -16.7959 0.0000 -29.7758 32.7558 -0.0000 -6.0753 -0.0000 -3767.5784 -2691.2393 -361.7695 -0.0000 142.7291 -0.0000 0.0000 -7.0725 -0.0000 -1112.7623 -855.7166 -503.4965 0.0000 4.6678 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 BPR 2024-09-04T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1248.2313729 RMSD=3.870e-09 Dipole=4.3055033,0.0000034,-0.2184485 Quadrupole=14.8817399,-9.0511956,-5.8305442,0.0000505,-3.4272401,-0.000047 PG=C01 [X(C10H6B1F6N3O1)] 0 -1.7450282142 -0.0000020185 0.1216594916 0 -0.9153914956 -1.2652408925 0.1660228295 0 -0.9153916096 1.2652356517 0.1660592234 0 0.3043805624 -1.2866509632 0.4874439568 0 0.3043804382 1.2866365968 0.4874809956 0 -2.9450827979 -0.0000005578 0.0157291862 0 0.9489365034 -0.0000135858 0.934045735 0 3.1042843686 -1.1652010368 0.1984735708 0 3.1042841888 1.1651953015 0.1985070297 0 4.4337665923 -1.2005717798 -0.1934869484 0 2.4970470547 -2.0582142832 0.3576499555 0 4.433766405 1.2005775063 -0.1934524752 0 2.4970467326 2.0582038824 0.3577090441 0 5.1120329409 0.000005761 -0.3916232899 0 4.9229929767 -2.1631611632 -0.3434156033 0 4.9229926398 2.1631712697 -0.3433534951 0 6.1590209523 0.000010289 -0.7012313287 0 2.4667215343 -0.000005674 0.3912930314 0 -1.6249772817 2.55852776 -0.2398481723 0 -1.6249770079 -2.5585213711 -0.239921893 0 -0.7706403729 3.5745156886 -0.2923671872 0 -2.1828695426 2.4324922398 -1.4461001837 0 -2.1828693299 -2.4324510859 -1.4461702454 0 -0.7706399639 -3.5745076689 -0.292470274 0 -2.5828819762 -2.8726298363 0.6306791887 0 -2.5828823268 2.8726109504 0.6307619452 0 1.0156868192 -0.0000312158 2.1593484728