Gaussian 09 GINC-KIMIK2033 CBGUSER 000186849 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.12869999999975 0 1 AuxInfo=1/0/N:21,22,20,18,17,15,19,14,13,11,12,16,10,9,6,8,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s9s12;s10s11;s6;s1s7;s9;s10;s8;s17s18;s15;s19s21;s12;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9620.inp" -scrdir="/scratch/" chk=000186849.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186849 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 16 3 4 5 9 10 6 11 7 12 8 15 8 16 19 13 17 14 18 14 24 13 23 25 26 21 27 28 29 20 30 20 31 22 32 33 22 34 35 1.9746 1.4458 1.404 1.4446 1.4289 1.4182 1.4412 1.4446 1.3884 1.4612 1.4187 1.431 1.4413 1.4903 1.4325 1.4571 1.3938 1.4434 1.4153 1.3598 1.0927 1.3495 1.0926 1.0905 1.0897 1.3725 1.092 1.1068 1.1068 1.407 1.0889 1.386 1.0889 1.3726 1.0914 1.0897 1.4222 1.0887 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 4 2 2 9 2 2 6 2 2 7 4 4 8 5 5 8 6 6 7 3 3 13 3 3 14 4 4 14 5 5 13 9 9 12 10 10 11 6 6 21 1 1 1 7 7 28 9 9 20 10 10 20 8 8 22 17 17 18 15 15 22 19 19 21 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 5 9 10 10 6 11 11 7 12 12 8 15 15 8 16 16 7 19 19 13 17 17 14 18 18 14 24 24 13 23 23 12 25 25 11 26 26 21 27 27 7 28 29 28 29 29 20 30 30 20 31 31 22 32 32 18 33 33 22 34 34 21 35 35 119.8317 119.6936 120.4739 120.6068 120.1089 119.2843 119.6213 118.9406 121.4376 119.9784 117.6885 122.3331 119.6875 121.3494 118.9625 120.2834 120.6461 119.0695 119.8725 118.5471 121.5791 118.3136 119.8702 121.8158 118.7263 119.5971 121.6766 121.5961 117.8224 120.5815 122.2675 117.2367 120.4873 121.4119 117.2634 121.3238 120.7946 118.0509 121.1544 121.1818 118.5137 120.3041 110.6716 106.3529 106.2313 112.8671 112.9549 107.3236 120.3197 120.2903 119.39 120.3251 119.3496 120.3253 121.2244 118.9174 119.8518 120.6035 119.2338 120.1628 119.9314 121.0067 119.0613 120.1439 120.8664 118.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 4 4 5 5 3 3 5 5 3 3 4 4 2 2 10 10 2 2 9 9 2 2 11 11 2 2 6 6 2 2 12 12 2 2 7 7 4 4 15 15 4 4 8 8 5 5 16 16 5 5 5 8 8 8 6 6 7 7 3 3 17 17 3 3 13 13 3 3 18 18 3 3 14 14 4 4 24 24 5 5 23 23 6 6 27 27 9 9 30 30 10 10 31 31 8 8 32 32 15 15 34 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 15 15 15 15 8 8 8 8 16 16 16 16 16 16 19 19 19 19 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 14 14 14 14 13 13 13 13 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 9 10 9 10 6 11 6 11 7 12 7 12 13 17 13 17 14 18 14 18 8 15 8 15 14 24 14 24 8 16 8 16 13 23 13 23 7 19 7 19 21 27 21 27 6 19 6 19 1 28 29 1 28 29 22 32 22 32 12 25 12 25 20 30 20 30 11 26 11 26 20 31 20 31 10 26 10 26 9 25 9 25 22 34 22 34 18 33 18 33 17 33 17 33 21 35 21 35 19 35 19 35 179.5226 -0.4642 -0.7989 179.2143 -179.3024 0.4697 1.0215 -179.2064 -178.5663 1.5109 1.1102 -178.8126 -0.374 179.8676 179.6129 -0.1455 0.1724 -179.8441 -179.8146 0.1689 -1.0555 178.6356 179.1782 -1.1306 -0.1943 179.8293 179.5735 -0.4029 -3.1747 176.4578 176.7443 -3.6231 -1.105 177.8399 178.9742 -2.081 -0.9828 178.6136 179.3186 -1.085 -179.0871 0.7059 0.6062 -179.6008 3.129 -176.4549 -176.5093 3.9069 91.3547 -149.5858 -27.6085 -89.0084 30.0511 152.0285 0.8031 -178.2801 -179.6077 1.3091 0.8219 -178.8374 -179.4247 0.916 0.0268 179.9651 -179.7229 0.2154 0.107 -179.9627 -179.8762 0.0541 -0.075 179.9645 179.9081 -0.0525 -0.0987 179.9731 179.877 -0.0512 -0.0695 179.5759 -178.9808 0.6647 0.1969 179.9264 -179.5925 0.137 0.0698 -179.99 -179.869 0.0711 -0.0454 -179.9851 179.9147 -0.0249 -0.0058 -179.7223 179.0689 -0.6475 -0.5027 179.2191 179.7626 -0.5157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12403 NPrTT= 63676 LenC2= 11225 LenP2D= 36990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 5.39D-05 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00935 0.01416 0.01486 0.01513 0.01623 0.01639 0.01665 0.01693 0.01698 0.01718 0.01726 0.01755 0.01832 0.01861 0.01949 0.01963 0.01971 0.01982 0.02007 0.02023 0.02052 0.02070 0.02088 0.02113 0.02116 0.02167 0.02170 0.02217 0.02263 0.02277 0.04487 0.07110 0.11388 0.13725 0.15963 0.15994 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16015 0.16182 0.16358 0.21552 0.22000 0.22131 0.22423 0.22644 0.22885 0.23528 0.24503 0.24681 0.24803 0.24899 0.24964 0.24972 0.25987 0.30092 0.32289 0.32446 0.32763 0.33296 0.34326 0.34532 0.34576 0.34672 0.34752 0.34769 0.34845 0.34865 0.34922 0.34946 0.34958 0.35176 0.35906 0.36730 0.37658 0.38127 0.38662 0.38731 0.39099 0.39751 0.40350 0.41523 0.42117 0.42331 0.42578 0.43900 0.45439 0.46091 0.48039 0.48504 0.50467 0.51318 0.52755 0.53848 RFO step: Lambda=-1.55114194D-06. 1 2 3 0.00126476 0.00000103 0.00000000 0.00000090 0.00000058 0.00000058 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.95872 2.72634 2.71234 2.75062 2.72443 2.72419 2.74600 2.72434 2.68962 2.74432 2.73907 2.70783 2.73603 2.81244 2.71516 2.73264 2.67972 2.71820 2.69365 2.61904 2.06514 2.60772 2.06609 2.07155 2.07141 2.63876 2.06598 2.07186 2.07061 2.67205 2.07141 2.65812 2.07132 2.63699 2.06625 2.06935 2.69491 2.06958 2.06959 2.09316 2.08945 2.10052 2.10541 2.10166 2.07612 2.08815 2.06554 2.12942 2.09541 2.05842 2.12934 2.08640 2.12821 2.06857 2.09415 2.09771 2.09071 2.09753 2.06679 2.11879 2.06716 2.09015 2.12584 2.06638 2.08918 2.12763 2.12692 2.08838 2.06788 2.12728 2.08331 2.07180 2.11775 2.06856 2.09683 2.11258 2.07325 2.09735 2.12383 2.09216 2.06714 1.97836 1.78063 1.78191 1.98994 1.99337 1.91753 2.10814 2.07880 2.09625 2.10615 2.07784 2.09919 2.12159 2.09035 2.07048 2.09663 2.09214 2.09442 2.09131 2.09623 2.09557 2.09385 2.09450 2.09477 3.12656 -0.01354 -0.02610 3.11699 -3.11208 0.01704 0.04065 -3.11342 -3.10338 0.04507 0.02710 -3.10764 -0.00883 -3.14075 3.13130 -0.00063 0.00114 -3.13911 -3.13898 0.00395 -0.04405 3.09529 3.11049 -0.03335 -0.00855 3.13145 3.12026 -0.02293 -0.09082 3.01276 3.04363 -0.13598 -0.03039 3.06782 3.11820 -0.06678 -0.01927 3.10958 3.12450 -0.02984 -3.12491 0.00590 0.01446 -3.13792 0.08715 -3.04131 -3.01658 0.13814 1.61856 -2.63741 -0.41274 -1.56097 0.46625 2.69091 0.02302 -3.07599 -3.13148 0.05270 0.02457 -3.10730 -3.12690 0.02441 -0.00309 3.13754 -3.13468 0.00594 0.00760 -3.13680 -3.13536 0.00342 -0.00366 3.13940 3.13933 -0.00080 -0.00390 3.14054 3.13927 0.00052 -0.00462 3.12710 -3.10311 0.02861 0.00896 3.13708 -3.12200 0.00612 0.00346 -3.13982 -3.13715 0.00275 -0.00005 -3.13995 3.14006 0.00016 0.00026 -3.12922 3.09973 -0.02975 -0.01655 3.11293 3.13850 -0.01520 0.00015 0.00018 -0.00007 0.00003 0.00000 -0.00011 0.00033 0.00028 -0.00010 0.00018 -0.00012 0.00030 0.00009 -0.00004 0.00010 0.00012 -0.00004 0.00007 0.00008 -0.00010 -0.00007 -0.00018 0.00000 0.00003 0.00003 -0.00006 -0.00008 -0.00001 -0.00002 0.00015 0.00002 0.00002 0.00002 -0.00008 0.00000 0.00002 0.00010 0.00003 0.00003 0.00003 -0.00006 0.00003 0.00001 -0.00002 0.00001 -0.00005 -0.00007 0.00012 0.00004 0.00000 -0.00004 -0.00004 0.00015 -0.00011 -0.00001 0.00011 -0.00010 0.00004 0.00010 -0.00014 0.00000 0.00004 -0.00004 0.00004 0.00003 -0.00007 0.00002 -0.00003 0.00002 0.00003 -0.00010 0.00007 0.00002 -0.00010 0.00008 0.00000 -0.00008 0.00008 0.00002 -0.00002 0.00000 -0.00005 0.00000 0.00001 0.00004 0.00005 -0.00006 -0.00003 0.00007 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00004 0.00001 0.00007 -0.00008 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 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0.00091 -0.00050 0.00064 -0.00058 0.00087 0.00047 -0.00057 0.00029 0.00054 -0.00028 0.00036 0.00018 -0.00044 -0.00019 -0.00064 0.00003 0.00008 0.00006 -0.00031 -0.00023 -0.00002 0.00003 0.00043 0.00003 -0.00004 0.00004 -0.00032 -0.00002 0.00006 0.00036 0.00007 0.00006 0.00011 -0.00024 0.00013 0.00009 -0.00013 0.00004 -0.00021 -0.00015 0.00037 0.00018 0.00006 -0.00023 -0.00007 0.00042 -0.00035 -0.00017 0.00043 -0.00024 0.00015 0.00043 -0.00058 -0.00002 0.00016 -0.00014 0.00020 0.00010 -0.00031 0.00003 -0.00048 0.00045 0.00008 -0.00099 0.00091 0.00002 -0.00078 0.00076 -0.00007 -0.00061 0.00068 0.00002 -0.00031 0.00028 -0.00062 -0.00056 -0.00051 0.00083 0.00078 -0.00023 -0.00016 0.00054 -0.00038 -0.00012 0.00006 0.00005 -0.00012 -0.00027 0.00041 -0.00002 -0.00020 0.00021 0.00007 0.00056 -0.00064 -0.00003 0.00051 -0.00048 -0.00012 -0.00017 -0.00037 -0.00042 0.00027 0.00053 0.00052 0.00078 0.00038 0.00027 0.00012 0.00002 0.00020 0.00019 0.00025 0.00024 -0.00027 -0.00015 -0.00032 -0.00020 -0.00136 -0.00133 -0.00163 -0.00160 -0.00047 -0.00105 -0.00021 -0.00079 0.00010 0.00079 0.00020 0.00090 -0.00001 0.00029 -0.00012 0.00018 0.00159 0.00090 0.00156 0.00087 -0.00065 -0.00091 -0.00062 -0.00088 -0.00096 -0.00026 -0.00167 -0.00097 -0.00026 -0.00085 0.00029 0.00043 -0.00015 0.00099 -0.00045 -0.00086 -0.00114 -0.00155 0.00007 -0.00002 0.00008 -0.00001 -0.00009 -0.00013 -0.00010 -0.00014 0.00034 0.00061 0.00022 0.00049 0.00001 0.00003 0.00013 0.00015 0.00003 -0.00024 0.00061 0.00034 -0.00017 -0.00009 -0.00042 -0.00034 -0.00008 -0.00033 0.00017 -0.00007 -0.00010 -0.00001 -0.00006 0.00003 0.00014 0.00005 0.00012 0.00003 -0.00025 -0.00014 0.00014 0.00025 0.00053 0.00042 0.00076 0.00066 3.96067 2.72698 2.71189 2.75059 2.72432 2.72368 2.74685 2.72525 2.68912 2.74496 2.73848 2.70870 2.73650 2.81186 2.71545 2.73318 2.67944 2.71855 2.69383 2.61860 2.06495 2.60708 2.06613 2.07163 2.07148 2.63845 2.06576 2.07184 2.07064 2.67248 2.07144 2.65809 2.07137 2.63667 2.06623 2.06941 2.69527 2.06965 2.06965 2.09327 2.08921 2.10064 2.10549 2.10154 2.07615 2.08794 2.06539 2.12979 2.09559 2.05847 2.12910 2.08633 2.12863 2.06822 2.09398 2.09814 2.09047 2.09768 2.06722 2.11820 2.06714 2.09031 2.12570 2.06658 2.08928 2.12732 2.12694 2.08791 2.06833 2.12736 2.08233 2.07271 2.11777 2.06778 2.09759 2.11251 2.07264 2.09803 2.12386 2.09185 2.06742 1.97774 1.78008 1.78141 1.99077 1.99415 1.91730 2.10797 2.07934 2.09588 2.10604 2.07790 2.09925 2.12147 2.09008 2.07088 2.09661 2.09194 2.09463 2.09139 2.09679 2.09493 2.09382 2.09500 2.09430 3.12643 -0.01371 -0.02647 3.11657 -3.11181 0.01757 0.04117 -3.11263 -3.10301 0.04534 0.02723 -3.10761 -0.00863 -3.14056 3.13155 -0.00039 0.00087 -3.13926 -3.13930 0.00375 -0.04542 3.09396 3.10885 -0.03496 -0.00902 3.13040 3.12006 -0.02372 -0.09073 3.01355 3.04383 -0.13507 -0.03041 3.06811 3.11808 -0.06660 -0.01768 3.11049 3.12605 -0.02897 -3.12556 0.00499 0.01384 -3.13879 0.08619 -3.04157 -3.01825 0.13717 1.61829 -2.63825 -0.41245 -1.56054 0.46610 2.69190 0.02257 -3.07685 -3.13262 0.05115 0.02464 -3.10732 -3.12682 0.02441 -0.00318 3.13741 -3.13478 0.00581 0.00794 -3.13619 -3.13514 0.00391 -0.00364 3.13943 3.13946 -0.00065 -0.00387 3.14030 3.13988 0.00086 -0.00479 3.12701 -3.10353 0.02827 0.00887 3.13675 -3.12183 0.00605 0.00336 -3.13983 -3.13721 0.00279 0.00009 -3.13990 3.14018 0.00019 0.00001 -3.12936 3.09988 -0.02949 -0.01603 3.11335 3.13926 -0.01455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000332 0.000061 0.007064 0.001265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.834903e-06 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 16 3 4 5 9 10 6 11 7 12 8 15 8 16 19 13 17 14 18 14 24 13 23 25 26 21 27 28 29 20 30 20 31 22 32 33 22 34 35 2.0949 1.4427 1.4353 1.4556 1.4417 1.4416 1.4531 1.4417 1.4233 1.4522 1.4495 1.4329 1.4478 1.4883 1.4368 1.4461 1.418 1.4384 1.4254 1.3859 1.0928 1.3799 1.0933 1.0962 1.0961 1.3964 1.0933 1.0964 1.0957 1.414 1.0961 1.4066 1.0961 1.3954 1.0934 1.0951 1.4261 1.0952 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 4 2 2 9 2 2 6 2 2 7 4 4 8 5 5 8 6 6 7 3 3 13 3 3 14 4 4 14 5 5 13 9 9 12 10 10 11 6 6 21 1 1 1 7 7 28 9 9 20 10 10 20 8 8 22 17 17 18 15 15 22 19 19 21 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 5 9 10 10 6 11 11 7 12 12 8 15 15 8 16 16 7 19 19 13 17 17 14 18 18 14 24 24 13 23 23 12 25 25 11 26 26 21 27 27 7 28 29 28 29 29 20 30 30 20 31 31 22 32 32 18 33 33 22 34 34 21 35 35 119.9294 119.7168 120.3508 120.631 120.4163 118.9527 119.6422 118.347 122.0068 120.0581 117.9386 122.002 119.542 121.9376 118.5203 119.9857 120.1897 119.7888 120.1797 118.4185 121.3976 118.4393 119.7568 121.8015 118.3949 119.701 121.904 121.8634 119.6555 118.4811 121.8841 119.365 118.7054 121.3382 118.5198 120.1396 121.0418 118.7887 120.1692 121.6867 119.8721 118.4384 113.3519 102.0228 102.0961 114.0149 114.2116 109.8666 120.7873 119.1062 120.1065 120.6736 119.0515 120.2749 121.5583 119.7682 118.6297 120.128 119.8708 120.0012 119.8234 120.1049 120.0671 119.9688 120.0057 120.0218 -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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4 4 5 5 3 3 5 5 3 3 4 4 2 2 10 10 2 2 9 9 2 2 11 11 2 2 6 6 2 2 12 12 2 2 7 7 4 4 15 15 4 4 8 8 5 5 16 16 5 5 5 8 8 8 6 6 7 7 3 3 17 17 3 3 13 13 3 3 18 18 3 3 14 14 4 4 24 24 5 5 23 23 6 6 27 27 9 9 30 30 10 10 31 31 8 8 32 32 15 15 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 15 15 15 15 8 8 8 8 16 16 16 16 16 16 19 19 19 19 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 14 14 14 14 13 13 13 13 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 9 10 9 10 6 11 6 11 7 12 7 12 13 17 13 17 14 18 14 18 8 15 8 15 14 24 14 24 8 16 8 16 13 23 13 23 7 19 7 19 21 27 21 27 6 19 6 19 1 28 29 1 28 29 22 32 22 32 12 25 12 25 20 30 20 30 11 26 11 26 20 31 20 31 10 26 10 26 9 25 9 25 22 34 22 34 18 33 18 33 17 33 17 33 21 35 21 35 19 35 19 179.1385 -0.776 -1.4953 178.5902 -178.3089 0.9764 2.329 -178.3858 -177.8107 2.5821 1.5528 -178.0544 -0.5057 -179.9519 179.4101 -0.0361 0.0655 -179.8577 -179.8505 0.2264 -2.5241 177.3471 178.2177 -1.9111 -0.4897 179.4188 178.7778 -1.3137 -5.2037 172.6184 174.3871 -7.7908 -1.7415 175.7731 178.6594 -3.826 -1.1038 178.166 179.0205 -1.7096 -179.0439 0.3382 0.8286 -179.7893 4.9934 -174.2543 -172.8375 7.9148 92.7364 -151.1122 -23.6485 -89.4372 26.7142 154.1779 1.3188 -176.2411 -179.4207 3.0195 1.4075 -178.0354 -179.1581 1.3989 -0.1768 179.7677 -179.6039 0.3406 0.4355 -179.7255 -179.6432 0.1959 -0.2094 179.8744 179.8702 -0.0459 -0.2237 179.9395 179.8667 0.0299 -0.2647 179.1694 -177.7951 1.639 0.5131 179.7415 -178.8775 0.3508 0.1984 -179.8983 -179.7455 0.1577 -0.0029 -179.906 179.9122 0.0091 0.0148 -179.2913 177.6017 -1.7044 -0.9485 178.3575 179.8229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.12869999999975 AuxInfo=1/0/N:21,22,20,18,17,15,19,14,13,11,12,16,10,9,6,8,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s9s12;s10s11;s6;s1s7;s9;s10;s8;s17s18;s15;s19s21;s12;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.900177 0.000000 5.966390 1.445768 0.000000 5.408642 1.403950 2.465922 0.000000 3.650469 1.444602 2.499262 2.472870 0.000000 4.876500 2.459356 3.784870 1.441231 2.849023 0.000000 2.863152 2.453388 3.767268 2.850486 1.388449 2.475288 0.000000 3.641132 2.837932 4.283668 2.472932 2.454247 1.418749 1.441277 0.000000 6.045887 2.497107 1.428879 3.773294 2.889034 4.956397 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21363 0.77192 1.33992 1.28557 1.03003 0.51766 0.48500 0.25756 0.03492 0.02907 0.02232 1.17426 0.81361 0.74707 0.47401 0.92449 0.92640 0.78444 -0.07727 0.01852 0.21620 1.17427 0.81361 0.74718 0.49553 0.92192 0.92831 0.78402 -0.01608 -0.01423 0.21488 1.17428 0.81369 0.75111 0.46136 0.92696 0.92724 0.77495 -0.10634 -0.19781 0.20977 1.17430 0.81370 0.75047 0.47298 0.93475 0.91616 0.77571 -0.12015 -0.34806 0.19298 1.17429 0.81369 0.75038 0.45482 0.92338 0.92586 0.78009 -0.06288 -0.13268 0.21306 1.17429 0.81371 0.74764 0.39116 0.92703 0.88934 0.79936 0.10663 -0.08925 0.23163 1.17430 0.81370 0.75121 0.47672 0.92721 0.92175 0.77859 -0.10689 -0.31236 0.19193 1.17431 0.81377 0.75603 0.41616 0.93626 0.91768 0.77401 -0.17301 -0.32303 0.20122 1.17431 0.81377 0.75600 0.42085 0.93268 0.92303 0.77318 -0.13418 -0.36144 0.19989 1.17432 0.81392 0.74809 0.55064 0.94658 0.92618 0.76540 0.13599 0.12320 0.24103 1.17432 0.81390 0.74872 0.56272 0.94322 0.92709 0.76623 0.15157 0.12625 0.24659 1.17435 0.81391 0.75110 0.56233 0.95045 0.92185 0.75598 0.21948 0.12505 0.24311 1.17434 0.81391 0.74977 0.56810 0.94281 0.92912 0.75860 0.21476 0.13749 0.24359 1.17433 0.81395 0.75142 0.53357 0.93852 0.93259 0.76440 0.04823 0.15941 0.24218 1.17433 0.81407 0.70999 0.95011 0.95687 0.89617 0.78202 0.35682 0.18153 0.16193 1.17433 0.81396 0.75122 0.55896 0.93125 0.94042 0.76155 0.09170 0.20987 0.24819 1.17434 0.81396 0.75217 0.54839 0.92378 0.94708 0.76209 0.09185 0.21097 0.24750 1.17432 0.81393 0.75172 0.54680 0.91933 0.95296 0.76459 0.04913 0.18476 0.24901 1.17437 0.81409 0.75307 0.52757 0.94845 0.92251 0.75678 0.15597 -0.04476 0.23936 1.17437 0.81406 0.75281 0.53721 0.93770 0.93045 0.75755 0.03819 0.09905 0.23961 1.17437 0.81406 0.75384 0.53848 0.94918 0.92039 0.75520 0.15824 -0.01524 0.23752 0.51862 0.23895 0.52033 0.25547 0.51811 0.23969 0.51855 0.23734 0.52134 0.25153 0.50964 0.19303 0.51016 0.19194 0.51920 0.23101 0.51931 0.23165 0.51948 0.23108 0.51891 0.24853 0.51898 0.24470 0.51887 0.24458 1.1728 1.7091 -1.5056 2.5618 -117.8633 -125.1283 -143.5127 -6.0365 4.5341 7.3564 10.9715 3.7065 -14.6779 -6.0365 4.5341 7.3564 105.4996 156.9971 -29.5229 56.7402 59.3831 -19.2072 24.3466 29.8850 -25.2329 -12.1397 -5547.8970 -3288.7876 -325.4944 -393.5908 133.1728 -419.1761 180.1618 76.9855 87.6064 -1511.8413 -1199.7494 -639.2184 86.9978 62.1762 -74.6235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.12869999999975 AuxInfo=1/0/N:21,22,20,18,17,15,19,14,13,11,12,16,10,9,6,8,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s9s12;s10s11;s6;s1s7;s9;s10;s8;s17s18;s15;s19s21;s12;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.115651 0.000000 6.176708 1.442718 0.000000 5.649040 1.435307 2.491558 0.000000 3.826968 1.455564 2.506406 2.508001 0.000000 5.094369 2.496945 3.817584 1.453120 2.889941 0.000000 3.012479 2.493940 3.806261 2.893909 1.423287 2.511401 0.000000 3.802549 2.878227 4.320884 2.507880 2.486326 1.449451 1.447846 0.000000 6.225776 2.505888 1.441706 3.813637 2.899100 5.002520 4.322156 5.198898 0.000000 7.482453 2.503096 1.441577 2.888729 3.829031 4.341646 4.996269 5.207966 2.483716 0.000000 7.049624 2.470519 2.839781 1.441660 3.811359 2.531920 4.334265 3.842187 4.281306 2.458824 0.000000 3.929720 2.491665 2.851877 3.813536 1.452230 4.340302 2.515048 3.830056 2.463932 4.293213 4.961248 0.000000 5.189331 2.865610 2.480976 4.300778 2.475937 5.176801 3.778107 4.961321 1.446051 3.796633 5.143094 1.379947 0.000000 7.830563 2.856104 2.473726 2.471581 4.311448 3.803700 5.175892 4.979370 3.789108 1.438407 1.385934 5.151210 4.954618 0.000000 6.105254 3.820703 5.013730 2.523446 4.321955 1.432922 3.806687 2.477405 6.301830 5.245575 2.975522 5.772101 6.584480 4.360968 0.000000 2.094865 3.856265 5.025965 4.377272 2.524103 3.866800 1.488277 2.540128 5.230846 6.323638 5.815577 2.946776 4.323709 6.623292 5.014046 0.000000 7.534522 3.796167 2.473605 4.965091 4.317066 6.265226 5.739996 6.581985 1.418045 2.843520 5.122071 3.762478 2.502623 4.281727 7.486720 6.615825 0.000000 8.592692 3.800815 2.479157 4.314070 4.985364 5.766902 6.261745 6.595978 2.845847 1.425419 3.767679 5.135073 4.291732 2.503603 6.643856 7.502298 2.444292 0.000000 3.851000 4.313673 5.756119 3.809114 3.806216 2.479424 2.515590 1.436803 6.606433 6.605553 5.011163 5.024163 6.256442 6.254696 2.817670 2.941625 8.000375 8.006736 0.000000 8.615348 4.300300 2.857584 5.166732 5.180133 6.585089 6.570310 7.178443 2.462282 2.460916 4.919720 4.926206 3.795232 3.786549 7.633445 7.626304 1.413986 1.406618 8.613453 0.000000 6.124383 4.967128 6.264013 3.804918 5.167998 2.470859 4.307606 2.859797 7.471805 6.609700 4.371889 6.593420 7.573628 5.757272 1.396370 5.209519 8.724836 8.018099 2.443169 8.963484 0.000000 5.109484 5.165897 6.577575 4.311265 4.956971 2.858357 3.796664 2.471900 7.602174 7.198995 5.227909 6.274222 7.429853 6.580707 2.442184 4.334592 8.950957 8.623875 1.395433 9.400716 1.426083 0.000000 3.313958 3.483695 3.944335 4.702907 2.204889 4.988726 2.755318 4.190097 3.445660 5.385485 5.944132 1.093330 2.132823 6.220882 6.394981 2.597532 4.633618 6.195611 5.164285 5.888116 7.040726 6.507698 0.000000 7.658565 3.463079 3.932501 2.198112 4.699467 2.767128 4.986982 4.205982 5.373910 3.438795 1.092826 5.944689 6.213053 2.135321 2.641615 6.449007 6.182893 4.636978 5.147928 5.880760 3.975374 5.067269 6.881762 0.000000 5.618589 3.961522 3.468440 5.396511 3.468898 6.247103 4.663716 5.937163 2.192371 4.671430 6.208656 2.150592 1.096217 5.925187 7.662362 4.958822 2.727614 4.919932 7.169804 4.136209 8.616261 8.397193 2.455675 7.286372 0.000000 8.896983 3.952239 3.464062 3.463574 5.407530 4.686544 6.246377 5.955311 4.667630 2.188417 2.156222 6.218252 5.928524 1.096144 5.005241 7.702437 4.915927 2.731037 7.164608 4.131737 6.382653 7.350088 7.295552 2.457975 6.847437 0.000000 7.095801 4.185871 5.155883 2.760907 4.978370 2.192948 4.697919 3.472993 6.542288 5.080685 2.638976 6.402794 7.042716 3.962612 1.093271 5.996069 7.592428 6.404090 3.910653 7.534891 2.144546 3.424955 7.138605 1.942313 8.136703 4.397995 0.000000 2.558779 4.618961 5.874842 4.896190 3.420160 4.122491 2.178338 2.715917 6.190382 7.097101 6.309763 3.977219 5.339780 7.247651 5.050469 1.096382 7.580612 8.331965 2.622638 8.540241 4.986689 3.930172 3.625863 6.808325 5.977957 8.296192 6.092142 0.000000 2.559504 4.119052 5.066025 4.905440 2.701874 4.645739 2.180164 3.449272 4.996086 6.441029 6.305056 2.608648 3.902861 6.940550 5.885395 1.095717 6.304029 7.488718 3.985806 7.431236 6.189046 5.367927 2.004072 7.045834 4.362190 8.029436 6.810888 1.794197 0.000000 7.833605 4.676057 3.463072 5.937417 4.947996 7.171508 6.351160 7.340166 2.173610 3.939659 6.191523 4.101349 2.726811 5.377838 8.447627 7.038320 1.096144 3.437253 8.727408 2.180783 9.640291 9.763922 4.783065 7.261031 2.491987 5.996312 8.615590 8.032177 6.586606 0.000000 9.572821 4.679231 3.467715 4.947001 5.957590 6.380768 7.170161 7.358003 3.941941 2.179595 4.110773 6.204777 5.387792 2.730562 7.079832 8.468725 3.439520 1.096098 8.733109 2.175911 8.474592 9.220959 7.273916 4.790523 6.000381 2.498714 6.678385 9.256838 8.506939 4.345239 0.000000 3.219350 4.960310 6.381868 4.696254 4.160077 3.473714 2.749549 2.195437 7.051021 7.374234 5.983949 5.158149 6.484892 7.166591 3.910130 2.583721 8.466967 8.740690 1.093410 9.217681 3.426722 2.145909 5.064083 6.198700 7.290664 8.121967 5.002773 2.020456 3.621817 9.092245 9.537012 0.000000 9.610043 5.395349 3.952632 6.235604 6.247330 7.663712 7.647196 8.273478 3.451024 3.452132 5.893505 5.895911 4.677202 4.672522 8.678185 8.664821 2.177345 2.172116 9.708446 1.095052 10.022034 10.487901 6.804324 6.801570 4.833153 4.833857 8.526177 9.590145 8.417594 2.509210 2.506761 10.307268 0.000000 7.117877 5.940725 7.173887 4.685792 6.237521 3.460643 5.402766 3.954968 8.438449 7.374826 5.012914 7.670878 8.616526 6.379679 2.164111 6.275775 9.645763 8.752785 3.433647 9.784746 1.095175 2.190457 8.134282 4.408014 9.670402 6.864222 2.466370 5.990216 7.262176 10.594792 9.107998 4.326044 10.819413 0.000000 5.518257 6.233287 7.654089 5.406123 5.926749 3.953358 4.676204 3.461791 8.641737 8.293404 6.298105 7.181478 8.391893 7.659725 3.432799 4.961969 10.005282 9.718090 2.162212 10.485229 2.189970 1.095178 7.306640 6.074363 9.322911 8.403498 4.323980 4.386388 5.997730 10.792896 10.310958 2.467211 11.573940 2.522772 0.000000 0.3436451 0.1731529 0.1185773 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 241 241 241 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12403 NPrTT= 63676 LenC2= 11203 LenP2D= 36823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 6.04D-05 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -820.115430278538 -820.214300700848 -0.098870422310 -820.343376844296 -0.129076143448 -820.326926738878 0.016450105419 -820.362050742772 -0.035124003894 -820.364841368720 -0.002790625948 -820.364878951742 -0.000037583022 -820.364916692174 -0.000037740432 -820.364918195274 -0.000001503100 -820.364918460086 -0.000000264812 -820.364918511819 -0.000000051733 -820.364918514966 -0.000000003147 -820.364918515032 -0.000000000066 -820.364918515091 -0.000000000059 -820.364918515050 0.000000000042 -820.364918515 15 8.081009293071e+02 -5.054606387670e+03 1.848177329543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=476883489. IVT= 204611 IEndB= 204611 NGot= 939524096 MDV= 470266980 LenX= 470266980 LenY= 470205530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.61402058e-01 6.72397125e-01 -5.92340888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007148559 -0.013783838 0.019318982 0.014884182 -0.009396015 0.000525996 -0.011428737 -0.005662615 -0.000803121 -0.003917220 0.015691957 0.000354497 0.021870808 -0.004759006 -0.000652116 0.003292800 0.014669137 0.002487102 -0.018621087 -0.000839117 -0.003677782 -0.005165107 -0.011642457 -0.001974138 -0.014222709 -0.012526964 -0.001405059 -0.001643237 0.013711392 0.001071365 -0.022588765 -0.001831047 -0.000605484 -0.029660400 -0.000222144 -0.001747154 0.026356518 0.007306086 0.001585181 0.020634775 -0.001442997 0.000366052 0.017175317 0.002441571 0.000176486 0.002012302 0.001744692 -0.025713207 0.011674452 -0.000977418 0.000344840 -0.002172571 0.009941183 0.000697155 0.006829670 -0.015405520 -0.002254677 0.012476134 -0.006699459 -0.000205257 -0.015376502 0.002499983 -0.000045956 -0.011044736 0.010379315 0.001000147 0.003009521 -0.001937655 0.000834308 0.003830783 0.001667470 0.000140294 0.001349759 -0.003947421 -0.000193067 0.001437791 0.004163574 0.000358435 -0.003335511 0.001361022 0.000224517 0.004321580 -0.001052414 0.004064706 -0.003617917 0.002994166 0.004067632 0.001611686 -0.004657874 -0.000247115 0.001773743 0.004493574 0.000407382 -0.002594346 0.000187446 0.000919096 0.003850767 0.000658643 0.000156413 -0.001713794 0.004258223 0.000455171 -0.004141390 -0.001385472 -0.000031625 0.029660400 0.008825972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.374928131746 -820.374947258162 -0.000019126416 -820.374946340779 0.000000917383 -820.374947506424 -0.000001165645 -820.374947521506 -0.000000015083 -820.374947534978 -0.000000013471 -820.374947536846 -0.000000001869 -820.374947536907 -0.000000000061 -820.374947536939 -0.000000000032 -820.374947536960 -0.000000000021 -820.374947537 10 8.072526969697e+02 -5.020189906578e+03 1.831364978408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=476883489. IVT= 204611 IEndB= 204611 NGot= 939524096 MDV= 470266980 LenX= 470266980 LenY= 470205530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.952650 -9.932096 -9.931590 -9.930688 -9.929276 -9.928732 -9.928509 -9.927039 -9.926792 -9.926433 -9.918715 -9.917943 -9.917694 -9.917371 -9.917212 -9.916950 -9.915412 -9.914489 -9.914155 -9.913855 -9.911623 -0.825479 -0.798995 -0.772751 -0.762802 -0.745748 -0.717223 -0.709116 -0.689054 -0.686518 -0.666838 -0.657548 -0.618158 -0.590609 -0.578557 -0.569393 -0.557127 -0.540643 -0.511772 -0.489875 -0.472304 -0.471772 -0.459941 -0.440750 -0.433660 -0.420734 -0.409029 -0.403813 -0.395294 -0.384811 -0.380610 -0.379896 -0.367884 -0.366692 -0.357939 -0.357711 -0.353323 -0.343441 -0.339419 -0.323686 -0.313385 -0.310925 -0.309135 -0.297305 -0.287565 -0.266018 -0.259315 -0.240381 -0.237733 -0.232922 -0.229564 -0.214927 -0.184039 -0.111714 -0.071428 -0.062004 -0.050668 -0.043703 -0.019613 0.001688 0.041436 0.045389 0.046656 0.058962 0.067833 0.084341 0.095218 0.102335 0.108216 0.110402 0.116705 0.120563 0.128961 0.130079 0.139552 0.145924 0.150204 0.160346 0.165386 0.169039 0.173547 0.188013 0.196686 0.199346 0.207241 0.213602 0.217097 0.222208 0.228014 0.235632 0.241710 0.250063 0.255268 0.261631 0.268268 0.269225 0.272423 0.280240 0.288137 0.292735 0.296072 0.303431 0.310625 0.316490 0.325092 0.329022 0.330182 0.333554 0.339772 0.345279 0.348771 0.351246 0.355584 0.359280 0.363353 0.366671 0.368836 0.372518 0.374731 0.379456 0.384829 0.389445 0.390861 0.396837 0.401657 0.407421 0.411909 0.416549 0.422145 0.424891 0.431361 0.435170 0.441346 0.464176 0.467093 0.469046 0.476302 0.486436 0.491729 0.499879 0.511598 0.518248 0.524672 0.532027 0.539045 0.542678 0.556244 0.570194 0.580366 0.601887 0.609629 0.612482 0.620992 0.624560 0.635031 0.641893 0.656435 0.668553 0.676282 0.683643 0.692820 0.702988 0.716145 0.749127 0.770288 0.802443 0.822180 0.849245 0.900082 0.907928 0.925449 0.937565 0.944518 0.958498 0.966655 0.972227 0.979953 0.991885 0.998051 0.999778 1.009174 1.020978 1.038104 1.074304 1.107979 1.119491 1.124706 1.144690 1.169212 1.176414 1.190842 1.193233 1.198317 1.238840 1.248243 1.260603 1.274238 1.283853 1.308940 1.359345 1.371314 1.421723 1.438105 1.458086 1.512875 6.434219 22.234947 22.439216 22.486578 22.507560 22.535547 22.569888 22.583744 22.601590 22.611212 22.635691 22.646130 22.677475 22.686209 22.715150 22.753798 22.759454 22.765134 22.776803 22.789934 22.803065 22.834975 15.956974 15.953066 15.952856 15.953526 15.951958 15.952960 15.953153 15.952447 15.951975 15.953080 15.953478 15.953489 15.954500 15.954129 15.955064 15.953475 15.953420 15.954670 15.954934 15.954463 15.953702 1.462544 1.474305 1.467889 1.514057 1.276873 1.313874 1.351533 1.604201 1.617677 1.684097 1.501304 1.480614 1.480120 1.518603 1.475906 1.467072 1.470776 1.526508 1.123258 1.425402 1.201290 1.456713 1.214348 1.265217 1.339527 1.217936 1.351994 1.348416 0.911088 1.441410 1.371569 1.318143 1.320338 1.016360 1.366074 1.341686 1.363122 0.969744 1.471840 1.114704 1.248457 1.075293 1.606248 1.540940 1.078517 1.113500 1.056500 1.064915 0.765719 0.930740 1.228718 1.251352 1.367037 1.417570 1.313359 1.433619 1.458958 1.508275 1.452497 0.414040 0.657675 1.602185 0.832462 1.014537 1.235439 1.182068 1.150295 1.125003 1.505711 1.471631 1.235337 1.192485 1.131556 1.222460 1.325248 1.265080 1.214416 1.128725 1.433905 1.891490 1.150733 1.331177 1.386424 1.230628 1.288881 1.127278 1.361794 1.218127 1.657850 1.095961 1.300737 1.423605 1.397239 1.624297 1.451505 1.367954 1.570392 1.512745 1.599411 1.414935 1.526791 1.537915 1.807974 1.418709 1.606756 1.653505 1.478386 2.105446 1.677763 1.522521 1.929846 1.729404 1.795170 1.803195 1.522070 1.850449 1.754954 1.845404 1.855759 1.819679 1.654711 1.801503 1.725545 1.952990 2.177646 1.796219 1.650458 1.923627 1.940991 1.948618 1.462076 1.527139 1.639495 1.864563 1.961351 1.713225 2.052754 1.960687 2.257951 1.394732 1.410636 2.331900 2.251201 1.848911 2.372079 1.712527 2.095012 2.201459 1.979253 2.889621 1.776792 2.526430 2.681169 2.660791 2.896392 2.737951 3.122411 2.711016 2.024158 2.160300 2.727963 2.248360 2.513087 1.892758 2.257214 2.149527 2.289335 2.529620 2.468697 2.686361 2.809556 2.916641 2.976648 2.870298 2.958250 2.972652 2.883353 2.791219 2.893223 2.832339 2.946826 2.845257 2.822926 2.915321 2.734609 2.664782 2.725258 2.626487 2.859108 2.881143 3.034790 2.689619 2.835582 3.086405 3.077764 3.079957 3.031358 3.064016 2.889024 2.902698 2.870421 2.883939 2.879839 2.881374 3.094848 57.409740 57.407427 57.407736 57.404895 57.409348 57.400636 57.399452 57.405328 57.403760 57.409937 57.411115 57.402543 57.406535 57.408157 57.399779 57.394998 57.398233 57.392426 57.384403 57.395592 57.381662 8.072526969697D+02 PT2744S 2017-10-13T05:00:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.012419 -0.001734 -0.049411 0.264801 0.437163 0.159993 0.008469 0.383850 0.506593 0.501918 -0.425343 -0.460598 -0.517607 -0.532484 -0.358590 -0.983839 -0.481437 -0.472125 -0.406554 -0.247421 -0.281002 -0.286053 0.242423 0.224203 0.242199 0.244106 0.227128 0.297331 0.297907 0.249782 0.249042 0.249439 0.232561 0.236321 0.236550 0.00000 -9.92873 -9.92851 -9.92704 -9.92679 -9.92643 -9.91872 -9.91794 -9.91769 -9.91737 -9.91721 -9.91695 -9.91541 -9.91449 -9.91416 -9.91385 -9.91162 -0.82548 -0.79899 -0.77275 -0.76280 -0.74575 -0.71722 -0.70912 -0.68905 -0.68652 -0.66684 -0.65755 -0.61816 -0.59061 -0.57856 -0.56939 -0.55713 -0.54064 -0.51177 -0.48988 -0.47230 -0.47177 -0.45994 -0.44075 -0.43366 -0.42073 -0.40903 -0.40381 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0.60189 0.60963 0.61248 0.62099 0.62456 0.63503 0.64189 0.65643 0.66855 0.67628 0.68364 0.69282 0.70299 0.71615 0.74913 0.77029 0.80244 0.82218 0.84924 0.90008 0.90793 0.92545 0.93756 0.94452 0.95850 0.96665 0.97223 0.97995 0.99189 0.99805 0.99978 1.00917 1.02098 1.03810 1.07430 1.10798 1.11949 1.12471 1.14469 1.16921 1.17641 1.19084 1.19323 1.19832 1.23884 1.24824 1.26060 1.27424 1.28385 1.30894 1.35935 1.37131 1.42172 1.43810 1.45809 1.51287 6.43422 22.23495 22.43922 22.48658 22.50756 22.53555 22.56989 22.58374 22.60159 22.61121 22.63569 22.64613 22.67747 22.68621 22.71515 22.75380 22.75945 22.76513 22.77680 22.78993 22.80307 22.83497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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-0.00672 0.00409 0.01428 -0.08146 0.00405 0.00711 -0.11828 0.04658 0.05933 0.02138 -0.09284 0.00319 0.00505 0.00152 0.00347 0.00569 0.01033 -0.00568 0.00144 0.00108 0.00492 0.00246 0.00173 -0.00211 0.00092 0.00681 -0.02118 -0.04478 -0.13670 0.03617 -0.04964 0.02238 -0.29630 0.21831 0.44998 0.03949 0.43031 0.24999 -0.28674 -0.15668 0.45758 0.03730 0.37098 0.12174 -0.05813 -0.11341 -0.02232 -0.01926 0.03792 0.05931 0.65243 -0.07018 0.41765 0.14563 -0.37352 -0.81167 0.11039 -0.05142 -0.14166 0.30680 -0.36400 0.52534 -0.17745 0.23603 0.37091 0.27820 0.02673 -0.14023 0.33190 0.14606 0.31895 -0.04956 0.18320 -0.39895 -0.07063 -0.12993 -0.21897 -0.04707 -0.28990 0.15115 0.37342 1.21711 -1.13226 -0.33646 1.71923 0.54884 0.64156 0.16159 1.18085 0.70159 -0.36342 0.31654 0.22436 0.26240 -0.64126 -0.10418 0.37932 -0.31497 -0.03116 0.27919 -0.32223 -0.33773 -0.12920 -0.70383 0.21912 0.39883 0.23850 -0.39577 -0.13204 0.87438 -0.37324 0.57862 -0.93436 0.45695 1.27171 1.32076 -0.44448 -0.47297 1.05519 -0.80710 2.02227 -0.31622 -0.54067 -0.02164 0.54952 -0.18176 0.75585 -1.00700 0.25573 0.74399 -0.69620 0.06050 0.61283 -0.67241 -0.95652 -0.74239 0.09691 0.53438 0.09603 -0.83312 -0.02471 -0.11801 0.78907 -0.84465 -0.62023 -0.41123 -0.25243 -0.00069 0.65342 -0.10609 0.14327 0.36501 -0.22665 -1.67962 0.47817 -1.31467 0.99991 -1.61014 -0.08930 1.37128 -1.17718 -1.11830 0.01232 -0.45366 -0.06502 0.79633 0.80947 -0.70965 1.33477 2.28256 -0.37194 1.10671 -0.53526 -0.01718 -0.07664 -0.03979 -0.00218 0.03287 -0.07754 0.00573 -0.01911 -0.02692 -0.04282 -0.00083 -0.01786 0.00305 -0.04262 0.07521 -0.03532 -0.03113 0.04602 0.00306 -0.07747 -0.03294 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21544 0.76940 1.32062 1.24296 1.07490 0.53195 0.47968 0.33406 0.03864 0.03160 0.02335 1.17430 0.81365 0.74517 0.50445 0.91934 0.91552 0.78144 -0.09226 0.02687 0.22036 1.17430 0.81364 0.74554 0.51915 0.91771 0.91951 0.78066 -0.04169 -0.02425 0.21673 1.17433 0.81372 0.75059 0.48301 0.91955 0.91988 0.76745 -0.11699 -0.19280 0.21371 1.17434 0.81372 0.75071 0.49086 0.92454 0.91353 0.76664 -0.11066 -0.31439 0.20161 1.17433 0.81372 0.74875 0.48090 0.91452 0.91603 0.77762 -0.07883 -0.15075 0.21538 1.17432 0.81376 0.74664 0.42558 0.91299 0.88542 0.79856 0.06554 -0.09693 0.21728 1.17434 0.81372 0.75043 0.50022 0.92213 0.91143 0.77213 -0.11372 -0.26818 0.19750 1.17433 0.81380 0.75518 0.43353 0.92740 0.91639 0.77112 -0.17331 -0.31646 0.20567 1.17433 0.81379 0.75540 0.43516 0.92706 0.91735 0.77050 -0.14202 -0.35286 0.20359 1.17434 0.81395 0.74771 0.56506 0.93583 0.92755 0.76155 0.14451 0.12377 0.24520 1.17434 0.81393 0.74829 0.57896 0.93200 0.93065 0.76063 0.14215 0.12860 0.24959 1.17438 0.81393 0.75087 0.57733 0.94009 0.92344 0.74925 0.21980 0.11771 0.24692 1.17437 0.81393 0.74987 0.57976 0.93372 0.92852 0.75178 0.21096 0.12984 0.24677 1.17435 0.81398 0.75075 0.55101 0.92872 0.93076 0.76128 0.05481 0.15900 0.24578 1.17442 0.81404 0.71925 0.92009 0.95651 0.88114 0.75999 0.33847 0.17723 0.19985 1.17438 0.81398 0.75156 0.57139 0.92052 0.93707 0.75407 0.09232 0.19974 0.25008 1.17437 0.81398 0.75180 0.56701 0.91654 0.94054 0.75523 0.08754 0.20642 0.25018 1.17435 0.81396 0.75112 0.56654 0.91358 0.94790 0.75979 0.04822 0.17742 0.25153 1.17440 0.81412 0.75306 0.53830 0.94372 0.91470 0.75280 0.14874 -0.03706 0.24305 1.17440 0.81409 0.75321 0.54393 0.92706 0.92733 0.75303 0.03971 0.09311 0.24346 1.17441 0.81409 0.75430 0.54662 0.94399 0.91354 0.74904 0.15352 -0.01405 0.24048 0.51699 0.23484 0.51924 0.25224 0.51533 0.24443 0.51554 0.24409 0.51992 0.25079 0.51276 0.18722 0.51362 0.18738 0.51573 0.23847 0.51582 0.23836 0.51741 0.22882 0.51585 0.25313 0.51587 0.25176 0.51584 0.25020 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.062596 -0.008832 -0.021305 0.267566 0.389091 0.188326 0.056835 0.340003 0.492358 0.497699 -0.439464 -0.459153 -0.513713 -0.519519 -0.370441 -0.940998 -0.465112 -0.463613 -0.404405 -0.245828 -0.269326 -0.275931 0.248175 0.228513 0.240237 0.240375 0.229286 0.300025 0.299002 0.245807 0.245824 0.253765 0.231017 0.232374 0.233959 0.00000 7.17750669e-01 9.89873653e-01 -6.46604898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8243 2.5160 -1.6435 3.5156 -117.6887 -127.4878 -144.4540 -8.6292 4.9607 7.9184 12.1882 2.3890 -14.5772 -8.6292 4.9607 7.9184 117.8493 182.2841 -26.7985 70.4586 70.8330 -16.9657 26.4343 33.2695 -25.7868 -15.1982 -5681.2429 -3507.0541 -312.6288 -462.3821 127.2067 -514.3492 181.0116 77.2187 90.5540 -1593.0959 -1234.6888 -670.0691 90.0404 65.1720 -91.3152 0 -820.3749475 6.534E-9 1.263E-4 9.0616159,1.776167,-10.8377829,-6.4155694,3.6881355,5.8871287 C01 [X(C21H13Br1)] 0.7177507 0.9898737 -0.6466049 @ -0.000033353 -0.000065559 0.000129986 -0.000220095 0.000121393 0.000037661 0.000232034 0.000049861 0.000011719 0.000154607 -0.000252677 -0.000034244 -0.000236066 0.000154692 -0.000020610 -0.000074240 -0.000321470 -0.000003432 0.000177676 -0.000226993 0.000015160 0.000075639 0.000301412 -0.000021355 0.000129578 0.000171075 0.000010042 -0.000113623 -0.000209923 -0.000021354 0.000296691 0.000259539 0.000024274 0.000394235 -0.000134916 0.000016496 -0.000344632 -0.000130401 -0.000022818 -0.000216501 0.000102917 0.000005936 -0.000295352 0.000215895 0.000030482 0.000022322 0.000172308 -0.000089455 -0.000163340 -0.000199585 -0.000016572 0.000050772 0.000044937 0.000007848 -0.000151492 -0.000000701 0.000014933 0.000065415 0.000143023 0.000016848 0.000187089 0.000131545 -0.000010751 0.000002264 -0.000211182 -0.000016473 -0.000075557 0.000035031 -0.000010716 0.000015810 -0.000074984 -0.000022673 0.000089519 0.000023902 0.000009306 0.000077461 -0.000007544 -0.000001869 -0.000027556 -0.000079104 -0.000000349 0.000019379 -0.000039619 -0.000012618 -0.000041578 -0.000006063 -0.000018467 0.000053973 0.000014817 0.000007840 0.000006069 0.000025039 0.000003896 0.000026197 -0.000017738 -0.000025693 0.000025086 -0.000018731 0.000003444 -0.000077598 -0.000019982 0.000009826 -0.000030831 0.000049782 -0.000006248 332.12869999999975 AuxInfo=1/0/N:21,22,20,18,17,15,19,14,13,11,12,16,10,9,6,8,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s9s12;s10s11;s6;s1s7;s9;s10;s8;s17s18;s15;s19s21;s12;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000186849 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C21H13Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.12869999999975 0 1 AuxInfo=1/0/N:21,22,20,18,17,15,19,14,13,11,12,16,10,9,6,8,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s9s12;s10s11;s6;s1s7;s9;s10;s8;s17s18;s15;s19s21;s12;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10154.inp" -scrdir="/scratch/" chk=000186849-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186849 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000495 0.000139 0.019026 0.005419 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.480351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.1972832545 247 575 247 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.12869999999975 AuxInfo=1/0/N:21,22,20,18,17,15,19,14,13,11,12,16,10,9,6,8,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s9s12;s10s11;s6;s1s7;s9;s10;s8;s17s18;s15;s19s21;s12;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.115650 0.000000 6.176707 1.442719 0.000000 5.649039 1.435307 2.491558 0.000000 3.826968 1.455564 2.506405 2.508001 0.000000 5.094369 2.496946 3.817584 1.453120 2.889942 0.000000 3.012478 2.493940 3.806260 2.893909 1.423288 2.511402 0.000000 3.802550 2.878227 4.320883 2.507879 2.486326 1.449451 1.447846 0.000000 6.225776 2.505889 1.441707 3.813637 2.899100 5.002521 4.322156 5.198898 0.000000 7.482452 2.503097 1.441577 2.888729 3.829030 4.341646 4.996269 5.207965 2.483717 0.000000 7.049625 2.470520 2.839781 1.441661 3.811359 2.531921 4.334266 3.842187 4.281307 2.458824 0.000000 3.929720 2.491665 2.851877 3.813537 1.452230 4.340303 2.515048 3.830057 2.463932 4.293214 4.961249 0.000000 5.189330 2.865610 2.480977 4.300779 2.475936 5.176802 3.778107 4.961322 1.446051 3.796634 5.143095 1.379946 0.000000 7.830563 2.856104 2.473726 2.471581 4.311447 3.803700 5.175892 4.979370 3.789108 1.438407 1.385933 5.151210 4.954619 0.000000 6.105254 3.820703 5.013730 2.523446 4.321955 1.432921 3.806686 2.477404 6.301830 5.245575 2.975522 5.772101 6.584481 4.360968 0.000000 2.094865 3.856265 5.025965 4.377272 2.524104 3.866800 1.488277 2.540128 5.230847 6.323638 5.815577 2.946776 4.323709 6.623291 5.014045 0.000000 7.534522 3.796168 2.473606 4.965091 4.317066 6.265227 5.739996 6.581985 1.418045 2.843521 5.122071 3.762478 2.502623 4.281726 7.486721 6.615826 0.000000 8.592692 3.800815 2.479157 4.314070 4.985363 5.766902 6.261744 6.595977 2.845848 1.425419 3.767678 5.135073 4.291732 2.503603 6.643856 7.502298 2.444292 0.000000 3.851000 4.313672 5.756119 3.809113 3.806217 2.479423 2.515590 1.436803 6.606433 6.605553 5.011163 5.024163 6.256442 6.254696 2.817669 2.941625 8.000375 8.006736 0.000000 8.615348 4.300300 2.857584 5.166732 5.180133 6.585090 6.570310 7.178443 2.462282 2.460916 4.919720 4.926206 3.795232 3.786549 7.633445 7.626304 1.413986 1.406619 8.613453 0.000000 6.124383 4.967128 6.264013 3.804917 5.167999 2.470859 4.307606 2.859798 7.471806 6.609699 4.371889 6.593421 7.573628 5.757271 1.396369 5.209519 8.724836 8.018099 2.443169 8.963483 0.000000 5.109483 5.165897 6.577575 4.311265 4.956971 2.858357 3.796664 2.471901 7.602175 7.198995 5.227910 6.274222 7.429853 6.580707 2.442184 4.334592 8.950957 8.623875 1.395432 9.400716 1.426084 0.000000 3.313957 3.483694 3.944335 4.702907 2.204889 4.988726 2.755318 4.190097 3.445660 5.385485 5.944132 1.093330 2.132823 6.220881 6.394980 2.597532 4.633619 6.195611 5.164285 5.888116 7.040725 6.507698 0.000000 7.658565 3.463079 3.932501 2.198112 4.699466 2.767128 4.986982 4.205981 5.373910 3.438794 1.092825 5.944688 6.213053 2.135320 2.641616 6.449007 6.182893 4.636978 5.147928 5.880760 3.975374 5.067270 6.881761 0.000000 5.618590 3.961522 3.468441 5.396511 3.468898 6.247104 4.663716 5.937164 2.192371 4.671431 6.208657 2.150592 1.096218 5.925187 7.662363 4.958822 2.727614 4.919932 7.169804 4.136210 8.616261 8.397194 2.455676 7.286372 0.000000 8.896982 3.952239 3.464061 3.463574 5.407529 4.686544 6.246377 5.955310 4.667630 2.188416 2.156221 6.218252 5.928524 1.096144 5.005241 7.702436 4.915926 2.731037 7.164607 4.131737 6.382652 7.350088 7.295551 2.457975 6.847437 0.000000 7.095801 4.185871 5.155883 2.760907 4.978370 2.192947 4.697919 3.472993 6.542289 5.080684 2.638976 6.402795 7.042717 3.962612 1.093272 5.996069 7.592429 6.404090 3.910653 7.534891 2.144546 3.424956 7.138605 1.942313 8.136704 4.397994 0.000000 2.558778 4.618960 5.874842 4.896189 3.420161 4.122492 2.178339 2.715918 6.190382 7.097101 6.309764 3.977219 5.339780 7.247650 5.050469 1.096381 7.580613 8.331965 2.622638 8.540241 4.986690 3.930172 3.625862 6.808325 5.977957 8.296192 6.092143 0.000000 2.559503 4.119051 5.066025 4.905440 2.701874 4.645739 2.180164 3.449272 4.996086 6.441030 6.305057 2.608648 3.902861 6.940550 5.885395 1.095718 6.304030 7.488718 3.985806 7.431236 6.189047 5.367927 2.004072 7.045834 4.362190 8.029435 6.810889 1.794197 0.000000 7.833605 4.676057 3.463072 5.937417 4.947996 7.171508 6.351160 7.340166 2.173609 3.939659 6.191523 4.101349 2.726811 5.377837 8.447627 7.038320 1.096144 3.437253 8.727409 2.180782 9.640290 9.763922 4.783065 7.261030 2.491987 5.996311 8.615590 8.032177 6.586607 0.000000 9.572821 4.679232 3.467715 4.947002 5.957590 6.380769 7.170162 7.358003 3.941942 2.179596 4.110773 6.204778 5.387793 2.730562 7.079833 8.468725 3.439520 1.096098 8.733109 2.175911 8.474592 9.220960 7.273916 4.790523 6.000381 2.498714 6.678385 9.256838 8.506940 4.345239 0.000000 3.219350 4.960310 6.381868 4.696253 4.160078 3.473714 2.749549 2.195437 7.051021 7.374234 5.983950 5.158150 6.484892 7.166591 3.910129 2.583721 8.466967 8.740690 1.093411 9.217681 3.426723 2.145908 5.064083 6.198700 7.290665 8.121967 5.002773 2.020456 3.621817 9.092246 9.537013 0.000000 9.610043 5.395349 3.952632 6.235605 6.247330 7.663713 7.647196 8.273478 3.451025 3.452133 5.893505 5.895911 4.677203 4.672522 8.678185 8.664821 2.177345 2.172116 9.708447 1.095052 10.022034 10.487902 6.804324 6.801570 4.833154 4.833857 8.526177 9.590146 8.417594 2.509210 2.506760 10.307268 0.000000 7.117876 5.940724 7.173886 4.685791 6.237521 3.460642 5.402766 3.954967 8.438449 7.374825 5.012914 7.670878 8.616526 6.379678 2.164110 6.275775 9.645763 8.752784 3.433647 9.784745 1.095174 2.190457 8.134281 4.408014 9.670402 6.864222 2.466370 5.990215 7.262175 10.594791 9.107998 4.326043 10.819413 0.000000 5.518256 6.233287 7.654089 5.406123 5.926749 3.953357 4.676203 3.461791 8.641737 8.293404 6.298106 7.181478 8.391893 7.659725 3.432798 4.961968 10.005282 9.718089 2.162212 10.485229 2.189971 1.095178 7.306640 6.074363 9.322911 8.403497 4.323980 4.386388 5.997730 10.792895 10.310958 2.467210 11.573939 2.522772 0.000000 C21H13Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.12869999999975 AuxInfo=1/0/N:21,22,20,18,17,15,19,14,13,11,12,16,10,9,6,8,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s9s12;s10s11;s6;s1s7;s9;s10;s8;s17s18;s15;s19s21;s12;s11;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3436451 0.1731529 0.1185773 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12403 NPrTT= 63676 LenC2= 11203 LenP2D= 36823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 6.04D-05 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -820.147019653427 -820.230446635188 -0.083426981761 -820.341139776971 -0.110693141783 -820.304961431179 0.036178345792 -820.371116602652 -0.066155171473 -820.374584405978 -0.003467803326 -820.374732926121 -0.000148520143 -820.374804912958 -0.000071986838 -820.374813404207 -0.000008491249 -820.374813743451 -0.000000339244 -820.374813851136 -0.000000107684 -820.374813856587 -0.000000005452 -820.374813856821 -0.000000000234 -820.374813856935 -0.000000000115 -820.374813856945 -0.000000000009 -820.374813857 15 8.072533914713e+02 -5.020191274573e+03 1.831365785990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=476883893. IVT= 205015 IEndB= 205015 NGot= 939524096 MDV= 470266576 LenX= 470266576 LenY= 470205126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. MDV= 939523495 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=476689519. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 106 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 2.85D+03 4.66D+01. AX will form 106 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 5.67D+02 4.52D+00. 105 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 5.94D+00 1.99D-01. 105 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 3.28D-03 3.60D-03. 85 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 6.51D-07 4.88D-05. 18 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 7.79D-11 4.63D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.96D-14 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 526 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 453.886 41.787 312.615 9.196 -8.083 108.691 1170.841 113.168 705.323 50.730 -31.118 190.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3875.900S 2017-10-13T05:17:06.000+02:00 -9.95264 -9.93208 -9.93158 -9.93068 -9.92926 -9.92873 -9.92851 -9.92703 -9.92678 -9.92642 -9.91871 -9.91793 -9.91768 -9.91736 -9.91720 -9.91694 -9.91540 -9.91449 -9.91415 -9.91385 -9.91162 -0.82547 -0.79899 -0.77274 -0.76279 -0.74574 -0.71721 -0.70911 -0.68905 -0.68652 -0.66684 -0.65754 -0.61815 -0.59060 -0.57855 -0.56939 -0.55712 -0.54064 -0.51177 -0.48986 -0.47230 -0.47176 -0.45994 -0.44074 -0.43365 -0.42073 -0.40902 -0.40381 -0.39529 -0.38480 -0.38061 -0.37989 -0.36788 -0.36669 -0.35793 -0.35771 -0.35332 -0.34344 -0.33941 -0.32368 -0.31338 -0.31092 -0.30913 -0.29730 -0.28756 -0.26601 -0.25931 -0.24037 -0.23773 -0.23290 -0.22955 -0.21492 -0.18404 -0.11171 -0.07143 -0.06199 -0.05066 -0.04370 -0.01961 0.00170 0.04154 0.04556 0.04667 0.05908 0.06785 0.08435 0.09523 0.10238 0.10824 0.11041 0.11673 0.12057 0.12898 0.13009 0.13957 0.14596 0.15023 0.16037 0.16541 0.16905 0.17356 0.18802 0.19670 0.19937 0.20725 0.21360 0.21713 0.22222 0.22802 0.23566 0.24173 0.25008 0.25530 0.26163 0.26826 0.26923 0.27243 0.28027 0.28816 0.29274 0.29608 0.30345 0.31063 0.31651 0.32510 0.32902 0.33020 0.33358 0.33979 0.34529 0.34876 0.35126 0.35557 0.35929 0.36337 0.36669 0.36886 0.37255 0.37475 0.37946 0.38484 0.38949 0.39089 0.39685 0.40168 0.40744 0.41193 0.41659 0.42217 0.42492 0.43140 0.43520 0.44139 0.46419 0.46712 0.46904 0.47633 0.48645 0.49174 0.49990 0.51172 0.51823 0.52468 0.53205 0.53904 0.54269 0.55627 0.57022 0.58038 0.60190 0.60964 0.61250 0.62101 0.62457 0.63503 0.64191 0.65645 0.66856 0.67630 0.68364 0.69283 0.70302 0.71614 0.74915 0.77028 0.80243 0.82219 0.84924 0.90008 0.90793 0.92545 0.93756 0.94453 0.95850 0.96667 0.97223 0.97995 0.99188 0.99806 0.99979 1.00916 1.02098 1.03812 1.07431 1.10799 1.11953 1.12472 1.14469 1.16922 1.17642 1.19085 1.19324 1.19833 1.23885 1.24827 1.26060 1.27425 1.28384 1.30895 1.35937 1.37130 1.42173 1.43811 1.45809 1.51289 6.43425 22.23496 22.43922 22.48659 22.50757 22.53556 22.56989 22.58375 22.60160 22.61122 22.63570 22.64614 22.67748 22.68622 22.71516 22.75380 22.75946 22.76514 22.77681 22.78994 22.80307 22.83498 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.062602 -0.008984 -0.021539 0.267564 0.389478 0.188334 0.056803 0.339729 0.492494 0.497852 -0.439357 -0.459173 -0.513739 -0.519596 -0.370448 -0.940953 -0.465075 -0.463600 -0.404262 -0.245824 -0.269288 -0.275919 0.248160 0.228475 0.240216 0.240386 0.229297 0.299995 0.298971 0.245777 0.245811 0.253731 0.230990 0.232347 0.233945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br C C C C C C C C C C C C C C C C C C C C C -0.062602 -0.008984 -0.021539 0.267564 0.389478 0.188334 0.056803 0.339729 0.492494 0.497852 -0.210881 -0.211012 -0.273523 -0.279210 -0.141151 -0.341987 -0.219298 -0.217789 -0.150530 -0.014834 -0.036941 -0.041974 0.00000 -1.08866182e+00 6.75644524e-01 5.20579342e-01 4.53886151e+02 4.17866721e+01 3.12614889e+02 9.19567439e+00 -8.08299319e+00 1.08691072e+02 -12.8192 -8.7900 -7.0246 0.0005 0.0005 0.0006 35.2864 38.4708 60.9853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2388 38.3905 60.9832 80.9569 124.8386 169.9335 186.1269 216.3885 232.0046 290.2256 327.8973 328.5576 358.9016 381.1523 393.6815 456.1460 460.8304 473.2565 495.8748 501.6267 513.2079 523.9793 528.3717 562.6098 565.8581 581.6165 628.7167 641.5328 690.9488 701.1379 713.2613 725.0640 769.3750 772.7115 785.8243 790.9243 809.0503 837.3806 860.6146 868.3378 871.3963 899.2284 917.7685 953.4785 954.8865 961.6918 980.4036 983.7455 991.7354 993.1395 1023.6734 1047.1760 1076.9190 1082.4977 1120.3706 1128.8549 1144.9182 1170.3614 1184.0357 1189.2471 1196.0669 1205.6322 1234.4169 1260.4222 1268.7493 1289.4481 1321.7112 1356.9945 1376.9605 1396.6759 1402.6227 1417.7926 1427.6771 1428.8814 1441.4195 1468.9929 1474.0818 1495.1302 1500.8798 1521.2690 1556.4456 1586.1013 1589.7345 1604.5658 1618.8845 1634.1145 3095.9862 3125.9280 3129.5562 3130.2638 3133.0581 3134.7600 3146.9719 3159.2835 3160.1866 3163.1125 3168.1334 3172.3375 3174.8423 9.3027 6.9580 5.6085 5.1394 5.3850 4.9793 4.1221 4.4998 4.8689 4.3517 5.2105 6.0756 3.3001 4.8256 4.1762 4.4688 3.3869 5.5995 4.2282 6.5515 3.6850 6.6065 3.5485 4.3554 3.3245 5.1274 6.0409 4.0507 6.1533 2.9909 4.2987 3.0198 1.2593 1.5309 3.2173 2.3610 3.8677 1.5954 1.8675 4.5895 2.2162 2.4980 1.4527 2.7728 1.8817 1.7433 1.6209 1.4701 1.4220 1.4964 5.7667 2.2748 2.6768 2.5816 1.3254 2.2343 1.8891 1.3363 1.2991 1.1541 1.1716 1.2634 1.7924 1.8648 1.5880 2.5659 2.3152 3.8664 3.5413 4.2953 2.6716 3.2554 3.4243 2.8488 4.7265 2.4450 2.6422 3.6986 1.7402 3.1095 6.3796 8.2832 5.4575 6.5198 5.9491 7.0947 1.0585 1.0865 1.0884 1.0879 1.0859 1.0914 1.0894 1.0962 1.0990 1.0978 1.0966 1.1036 1.0973 0.0068 0.0060 0.0123 0.0198 0.0494 0.0847 0.0841 0.1241 0.1544 0.2160 0.3301 0.3864 0.2505 0.4130 0.3813 0.5478 0.4238 0.7389 0.6126 0.9713 0.5718 1.0687 0.5837 0.8123 0.6272 1.0219 1.4069 0.9822 1.7308 0.8663 1.2885 0.9354 0.4392 0.5386 1.1706 0.8702 1.4916 0.6591 0.8150 2.0389 0.9915 1.1901 0.7209 1.4852 1.0109 0.9500 0.9179 0.8383 0.8240 0.8696 3.5604 1.4697 1.8291 1.7824 0.9802 1.6775 1.4590 1.0784 1.0730 0.9617 0.9875 1.0820 1.6092 1.7455 1.5061 2.5136 2.3830 4.1949 3.9560 4.9367 3.0967 3.8555 4.1123 3.4269 5.7859 3.1086 3.3826 4.8713 2.3096 4.2399 9.1057 12.2775 8.1263 9.8901 9.1861 11.1622 5.9778 6.2550 6.2804 6.2808 6.2801 6.3188 6.3566 6.4466 6.4666 6.4717 6.4847 6.5438 6.5164 0.4452 0.3132 0.6892 0.9268 2.5991 3.2945 1.1205 5.1654 3.4709 1.3866 7.6548 3.3559 0.6682 1.7380 35.2807 0.5854 19.9576 37.6580 33.0299 2.0738 7.8086 4.3901 8.5731 16.9513 2.1105 2.4025 2.6469 5.4699 9.7803 1.4154 12.5394 27.0960 4.4015 108.9702 6.1611 1.5968 13.6241 4.0450 1.9633 4.3152 82.8738 9.8525 0.2219 6.4508 9.0876 2.2035 3.7861 1.3585 0.2919 1.1919 3.2218 9.0741 24.6080 7.5686 1.9611 1.7672 8.5071 6.9007 0.1131 2.8107 108.2541 28.6814 0.9011 14.0187 3.0110 20.0703 1.1342 29.1466 6.2919 0.8867 2.3643 0.1607 0.0669 1.3886 1.4526 18.6213 12.6686 2.6089 5.2976 2.5445 4.5343 3.7148 27.6564 3.2988 5.8332 2.6533 16.6177 0.3833 3.2806 2.5586 2.0900 21.6505 9.7660 4.6897 39.3433 20.2880 34.3232 2.0594 40.6897 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.19 0.09 0.08 -0.06 -0.02 -0.05 -0.08 0.01 -0.01 -0.03 -0.03 -0.01 -0.07 -0.06 -0.10 -0.02 -0.06 -0.05 -0.07 -0.08 -0.07 -0.04 -0.09 -0.06 -0.11 0.01 -0.05 -0.07 0.05 0.09 -0.02 0.01 0.08 -0.10 -0.06 -0.17 -0.11 -0.02 -0.15 -0.04 0.05 0.13 0.02 -0.07 -0.08 -0.09 -0.08 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