Gaussian 09 GINC-KIMIK2030 CBGUSER 000244597 EM64L-G09RevD.01 24-Jan-2018 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 365.94129999999984 0 1 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,16,17,11,18,1,2,6,3,4,5/E:(1,2,3,4)(5,6)(7,8)/CRV:11.3,12.3,16.1,18.1/rA:39BrBrO1OO1NCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s6;s9;s9;s10;s10;s1s11;s2s16;s4s5s17;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9288.inp" -scrdir="/scratch/" chk=000244597.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 000244597 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 79 79 16 16 16 14 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 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 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 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 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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 16 17 11 18 39 18 7 8 11 9 19 20 10 21 22 12 13 23 14 15 24 16 25 26 27 28 29 30 31 32 33 34 35 36 17 37 18 38 1.9614 1.9611 1.2257 1.3657 0.9992 1.2072 1.4925 1.4818 1.3817 1.5512 1.11 1.1189 1.5534 1.112 1.1158 1.5317 1.5295 1.1224 1.5306 1.5276 1.1234 1.5374 1.0964 1.0937 1.0966 1.0937 1.0999 1.0965 1.097 1.0943 1.097 1.0964 1.0994 1.101 1.5214 1.1266 1.5181 1.1283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 18 7 7 8 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 12 12 13 8 8 8 14 14 15 3 3 6 9 9 9 25 25 26 9 9 9 28 28 29 10 10 10 31 31 32 10 10 10 34 34 35 1 1 1 11 11 17 2 2 2 16 16 18 4 4 5 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 39 8 11 11 9 19 20 19 20 20 10 21 22 21 22 22 12 13 23 13 23 23 14 15 24 15 24 24 6 16 16 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 17 37 17 37 37 16 18 38 18 38 38 5 17 17 112.654 117.0976 117.1439 125.3213 113.5206 109.4242 108.4467 109.6971 108.6863 106.8398 115.2012 110.3602 107.9997 109.0003 108.7085 105.0694 112.1151 111.8088 105.614 110.9774 107.9967 108.0286 112.2426 112.6566 105.365 110.5839 107.7776 107.8679 122.1796 119.7926 117.9053 111.4453 111.9629 110.8037 108.1566 106.822 107.4186 111.5378 111.465 111.8659 107.9397 107.4442 106.3231 111.6148 112.0295 110.9009 108.065 106.6611 107.3138 111.3733 112.411 112.5721 107.0844 106.127 106.8779 104.4604 111.4233 107.5886 110.5752 112.1192 110.5031 111.6886 106.0516 107.3069 110.9313 110.9531 109.7295 121.607 109.184 129.2012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 13 13 13 23 23 23 7 7 7 12 12 12 23 23 23 8 8 8 15 15 15 24 24 24 8 8 8 14 14 14 24 24 24 3 3 3 6 6 6 1 1 1 11 11 11 37 37 37 2 2 16 16 38 38 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 5 17 9 19 20 9 19 20 10 21 22 10 21 22 3 16 3 16 12 13 23 12 13 23 12 13 23 14 15 24 14 15 24 14 15 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 17 37 1 17 37 2 18 38 2 18 38 2 18 38 4 5 4 5 4 5 -1.3483 179.5735 -96.5576 26.3477 142.5437 90.6203 -146.4743 -30.2784 -90.3945 145.6576 31.3168 81.7731 -42.1748 -156.5156 6.5059 -169.4602 -165.6585 18.3754 66.4437 -58.9243 -176.1793 -56.3113 178.3207 61.0657 -172.7924 61.8396 -55.4154 64.6757 -60.9378 -178.2931 -170.6634 63.723 -53.6323 -56.6521 177.7343 60.379 -65.9873 55.3049 175.2062 59.8357 -178.8721 -58.9708 178.0692 -60.6386 59.2626 -163.9912 -43.2606 75.6344 70.0152 -169.2542 -50.3592 -48.199 72.5317 -168.5733 -67.2168 54.1251 174.0044 59.5203 -179.1378 -59.2585 177.2045 -61.4536 58.4257 -168.5089 -48.3339 72.4321 64.9841 -174.8409 -54.0748 -52.6447 67.5304 -171.7036 -107.4991 12.4817 136.2902 68.5669 -171.4523 -47.6438 -58.9235 -177.0043 60.7543 -174.633 67.2862 -54.9552 60.6333 -57.4475 -179.6889 82.3302 -96.6567 -156.2184 24.7947 -33.2675 147.7455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 11026 NPrTT= 53712 LenC2= 10304 LenP2D= 33309. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 2.42D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00272 0.00293 0.00351 0.00383 0.00413 0.00493 0.00529 0.00775 0.00864 0.01065 0.01620 0.02142 0.03044 0.03140 0.03378 0.03755 0.04080 0.04724 0.04753 0.04845 0.04907 0.04990 0.05074 0.05174 0.05250 0.05333 0.05379 0.05437 0.05483 0.05526 0.05623 0.05632 0.05653 0.05679 0.06032 0.06348 0.06556 0.09750 0.10083 0.10239 0.10543 0.13018 0.13313 0.14887 0.15323 0.15692 0.15715 0.15873 0.15993 0.16000 0.16000 0.16001 0.16002 0.16004 0.16011 0.16028 0.16046 0.16103 0.16907 0.17018 0.17917 0.18003 0.18411 0.19831 0.22802 0.23209 0.23873 0.24534 0.24746 0.25004 0.26065 0.26397 0.27462 0.28764 0.28963 0.29310 0.29379 0.29478 0.29698 0.30288 0.30633 0.30810 0.31084 0.31234 0.31387 0.31635 0.31925 0.32147 0.32441 0.33075 0.33516 0.33632 0.33724 0.33919 0.34002 0.34022 0.34050 0.34077 0.34111 0.34197 0.34352 0.34389 0.34489 0.37019 0.42790 0.47854 0.50754 0.54626 0.76726 0.98243 RFO step: Lambda=-4.16823110D-07. 1 2 0.00139734 0.00000092 0.00000050 0.00000014 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 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 A67 A68 A69 A70 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 3.86552 3.84861 2.41923 2.62183 1.88085 2.36444 2.82372 2.81465 2.60647 2.94657 2.08409 2.08632 2.95382 2.08773 2.08587 2.92518 2.92225 2.10206 2.92323 2.92163 2.10215 2.91415 2.09024 2.09227 2.08931 2.09026 2.08464 2.08901 2.08872 2.09126 2.08891 2.08951 2.09275 2.08826 2.90196 2.07285 2.88278 2.07264 1.91285 2.06404 2.03943 2.17967 2.01670 1.87840 1.86919 1.90178 1.89925 1.89539 2.04266 1.90517 1.85971 1.90750 1.88377 1.85572 1.98011 1.97396 1.81113 1.93058 1.87702 1.88198 1.97871 1.98923 1.80712 1.92693 1.87572 1.87578 2.14827 2.04589 2.08890 1.93904 1.95566 1.92200 1.89484 1.87043 1.87884 1.92296 1.94702 1.93642 1.89954 1.87938 1.87648 1.93871 1.95591 1.91960 1.89453 1.87457 1.87767 1.91799 1.94826 1.96071 1.86676 1.87246 1.89373 1.88919 1.90272 1.82144 1.90088 1.99939 1.94625 1.92656 1.84985 1.84055 1.94564 1.96626 1.92858 2.15712 1.93235 2.19330 -0.02234 -3.13464 -1.58383 0.54531 2.58043 1.56727 -2.58677 -0.55166 -1.54037 2.56558 0.56827 1.59088 -0.58636 -2.58366 0.11496 -3.00884 -3.01642 0.14296 1.13297 -1.08416 -3.11864 -0.98362 3.08244 1.04795 -3.04754 1.01852 -1.01597 0.98706 -1.23709 3.01399 -3.12006 0.93897 -1.09313 -1.10888 2.95015 0.91805 -1.22161 0.90133 2.99204 1.01805 3.14099 -1.05149 3.06911 -1.09114 0.99957 -3.02118 -0.90938 1.18237 1.01900 3.13080 -1.06062 -1.02901 1.08279 -3.10864 -1.18325 0.93922 3.02699 1.07303 -3.08769 -0.99991 3.11390 -1.04681 1.04096 -3.09806 -1.02989 1.10189 0.93452 3.00270 -1.14871 -1.10632 0.96186 3.09363 -1.81879 0.24766 2.44052 1.30604 -2.91069 -0.71783 -1.17446 3.05772 0.87792 3.05079 0.99979 -1.18001 0.82741 -1.22360 2.87979 1.50843 -1.60312 -2.67795 0.49368 -0.47725 2.69438 -0.00011 -0.00012 -0.00006 0.00004 0.00000 -0.00005 0.00008 0.00004 0.00002 0.00006 -0.00004 -0.00001 0.00005 -0.00003 -0.00004 0.00001 0.00002 0.00000 0.00005 0.00000 0.00000 0.00010 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00008 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00003 0.00012 0.00000 -0.00012 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00002 -0.00002 -0.00001 0.00005 -0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00009 -0.00005 -0.00001 -0.00006 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00005 -0.00002 0.00000 -0.00001 0.00003 0.00004 -0.00004 -0.00001 0.00001 0.00004 -0.00002 0.00002 -0.00014 -0.00007 0.00004 0.00003 0.00000 0.00004 0.00005 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00005 -0.00001 0.00004 0.00004 -0.00002 0.00009 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00005 0.00000 0.00004 -0.00002 0.00003 -0.00003 -0.00005 0.00002 0.00007 -0.00009 -0.00003 -0.00012 0.00010 -0.00003 0.00009 0.00000 -0.00006 -0.00004 0.00004 -0.00006 0.00016 -0.00003 -0.00012 0.00013 0.00004 -0.00003 0.00005 -0.00007 0.00012 -0.00014 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00012 0.00004 0.00001 0.00003 0.00005 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0.00054 0.00132 0.00177 0.00156 0.00041 0.00086 0.00065 -0.00056 -0.00029 -0.00023 0.00043 0.00070 0.00076 0.00097 0.00056 -0.00001 -0.00042 0.00108 0.00090 0.00083 0.00068 0.00050 0.00043 0.00066 0.00048 0.00041 -0.00090 -0.00098 -0.00109 -0.00127 -0.00136 -0.00146 -0.00136 -0.00144 -0.00155 -0.00152 -0.00135 -0.00147 -0.00146 -0.00130 -0.00142 -0.00171 -0.00154 -0.00167 -0.00039 -0.00017 -0.00018 -0.00074 -0.00052 -0.00053 -0.00019 0.00002 0.00002 0.00024 0.00016 0.00020 0.00047 0.00039 0.00043 0.00034 0.00026 0.00031 0.00025 0.00021 0.00014 0.00010 0.00006 0.00000 0.00034 0.00030 0.00023 0.00124 0.00132 0.00089 0.00162 0.00171 0.00128 -0.00114 -0.00104 -0.00040 -0.00148 -0.00138 -0.00074 -0.00068 -0.00058 0.00006 -0.00135 -0.00061 -0.00080 -0.00007 -0.00139 -0.00065 -0.00089 -0.00091 -0.00011 0.00009 0.00001 -0.00011 0.00028 0.00013 0.00009 0.00026 -0.00011 -0.00003 0.00012 -0.00010 -0.00013 0.00003 0.00007 -0.00001 0.00021 -0.00003 0.00001 0.00042 -0.00005 0.00001 -0.00001 -0.00007 -0.00007 0.00005 -0.00002 0.00000 -0.00009 -0.00009 0.00026 -0.00010 -0.00004 0.00006 0.00015 0.00002 -0.00012 0.00045 -0.00001 -0.00043 -0.00002 0.00002 -0.00023 0.00023 0.00009 -0.00010 0.00001 -0.00031 0.00033 -0.00013 0.00021 -0.00010 0.00023 -0.00006 0.00028 0.00001 -0.00042 -0.00006 0.00016 0.00006 -0.00002 -0.00008 -0.00018 0.00002 0.00008 -0.00005 -0.00003 0.00020 -0.00009 -0.00001 0.00004 -0.00014 -0.00001 0.00012 -0.00001 -0.00022 0.00010 -0.00012 0.00013 -0.00011 -0.00007 0.00009 0.00006 0.00003 0.00000 -0.00013 -0.00012 0.00034 0.00013 -0.00005 -0.00018 0.00037 -0.00001 0.00036 -0.00019 -0.00059 0.00012 0.00078 -0.00034 0.00026 -0.00028 -0.00016 -0.00024 -0.00016 0.00012 0.00002 -0.00036 0.00057 0.00109 0.00139 0.00116 0.00025 0.00055 0.00032 -0.00071 -0.00027 -0.00017 0.00021 0.00065 0.00074 0.00094 0.00119 0.00003 0.00029 -0.00048 -0.00063 -0.00070 -0.00067 -0.00082 -0.00089 -0.00072 -0.00088 -0.00095 -0.00098 -0.00107 -0.00112 -0.00151 -0.00160 -0.00165 -0.00158 -0.00167 -0.00172 -0.00050 -0.00036 -0.00045 -0.00038 -0.00025 -0.00033 -0.00070 -0.00057 -0.00065 0.00000 0.00020 0.00021 -0.00027 -0.00007 -0.00007 0.00027 0.00047 0.00048 0.00066 0.00061 0.00063 0.00082 0.00077 0.00079 0.00070 0.00065 0.00067 0.00040 0.00041 0.00034 0.00019 0.00020 0.00013 0.00043 0.00044 0.00037 0.00125 0.00135 0.00091 0.00101 0.00110 0.00066 -0.00121 -0.00111 -0.00046 -0.00154 -0.00144 -0.00079 -0.00071 -0.00062 0.00003 -0.00099 -0.00003 -0.00041 0.00055 -0.00100 -0.00004 3.86463 3.84771 2.41911 2.62192 1.88087 2.36433 2.82400 2.81478 2.60655 2.94683 2.08398 2.08629 2.95395 2.08763 2.08573 2.92521 2.92232 2.10205 2.92345 2.92159 2.10216 2.91457 2.09019 2.09229 2.08930 2.09019 2.08456 2.08906 2.08870 2.09126 2.08882 2.08942 2.09301 2.08816 2.90192 2.07291 2.88294 2.07266 1.91273 2.06448 2.03942 2.17924 2.01668 1.87842 1.86896 1.90200 1.89934 1.89529 2.04267 1.90485 1.86004 1.90737 1.88398 1.85562 1.98035 1.97390 1.81141 1.93058 1.87659 1.88191 1.97887 1.98930 1.80710 1.92685 1.87554 1.87580 2.14835 2.04584 2.08886 1.93925 1.95557 1.92198 1.89488 1.87030 1.87883 1.92309 1.94701 1.93620 1.89964 1.87926 1.87661 1.93860 1.95584 1.91970 1.89459 1.87461 1.87767 1.91786 1.94814 1.96105 1.86689 1.87241 1.89355 1.88956 1.90271 1.82180 1.90069 1.99880 1.94637 1.92733 1.84952 1.84081 1.94536 1.96610 1.92834 2.15695 1.93247 2.19332 -0.02271 -3.13407 -1.58274 0.54670 2.58159 1.56752 -2.58622 -0.55133 -1.54108 2.56531 0.56810 1.59109 -0.58571 -2.58292 0.11590 -3.00765 -3.01639 0.14325 1.13249 -1.08479 -3.11934 -0.98429 3.08162 1.04706 -3.04827 1.01764 -1.01691 0.98608 -1.23816 3.01287 -3.12157 0.93737 -1.09478 -1.11046 2.94848 0.91633 -1.22211 0.90096 2.99159 1.01767 3.14074 -1.05182 3.06841 -1.09171 0.99892 -3.02118 -0.90918 1.18258 1.01873 3.13073 -1.06069 -1.02874 1.08327 -3.10816 -1.18259 0.93983 3.02762 1.07385 -3.08692 -0.99913 3.11461 -1.04616 1.04163 -3.09766 -1.02948 1.10223 0.93471 3.00289 -1.14859 -1.10588 0.96229 3.09400 -1.81754 0.24901 2.44143 1.30705 -2.90959 -0.71717 -1.17567 3.05661 0.87746 3.04925 0.99834 -1.18081 0.82670 -1.22421 2.87982 1.50744 -1.60315 -2.67836 0.49423 -0.47826 2.69434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000029 0.006210 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.596005e-07 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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 16 17 11 18 39 18 7 8 11 9 19 20 10 21 22 12 13 23 14 15 24 16 25 26 27 28 29 30 31 32 33 34 35 36 17 37 18 38 2.0455 2.0366 1.2802 1.3874 0.9953 1.2512 1.4942 1.4894 1.3793 1.5593 1.1029 1.104 1.5631 1.1048 1.1038 1.5479 1.5464 1.1124 1.5469 1.5461 1.1124 1.5421 1.1061 1.1072 1.1056 1.1061 1.1031 1.1055 1.1053 1.1066 1.1054 1.1057 1.1074 1.1051 1.5357 1.0969 1.5255 1.0968 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 18 7 7 8 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 12 12 13 8 8 8 14 14 15 3 3 6 9 9 9 25 25 26 9 9 9 28 28 29 10 10 10 31 31 32 10 10 10 34 34 35 1 1 1 11 11 17 2 2 2 16 16 18 4 4 5 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 39 8 11 11 9 19 20 19 20 20 10 21 22 21 22 22 12 13 23 13 23 23 14 15 24 15 24 24 6 16 16 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 17 37 17 37 37 16 18 38 18 38 38 5 17 17 109.5984 118.2606 116.851 124.8859 115.5483 107.6241 107.0966 108.9638 108.819 108.5979 117.0355 109.1581 106.5538 109.2919 107.9319 106.325 113.4522 113.0996 103.7704 110.6139 107.5452 107.8293 113.3717 113.9747 103.5402 110.4049 107.4709 107.4743 123.0869 117.2208 119.6849 111.0991 112.051 110.1224 108.5665 107.1678 107.6497 110.1776 111.556 110.9487 108.8355 107.6805 107.5144 111.0798 112.0653 109.9852 108.5485 107.4052 107.5823 109.8929 111.6271 112.3404 106.9573 107.2838 108.5026 108.2426 109.0176 104.3609 108.9123 114.5568 111.5119 110.3836 105.9887 105.4555 111.4767 112.6584 110.4996 123.5937 110.7157 125.6669 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 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 39 39 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 13 13 13 23 23 23 7 7 7 12 12 12 23 23 23 8 8 8 15 15 15 24 24 24 8 8 8 14 14 14 24 24 24 3 3 3 6 6 6 1 1 1 11 11 11 37 37 37 2 2 16 16 38 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 18 18 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 5 17 9 19 20 9 19 20 10 21 22 10 21 22 3 16 3 16 12 13 23 12 13 23 12 13 23 14 15 24 14 15 24 14 15 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 17 37 1 17 37 2 18 38 2 18 38 2 18 38 4 5 4 5 4 -1.2802 -179.6014 -90.7469 31.2439 147.8475 89.798 -148.2112 -31.6077 -88.2566 146.9968 32.5595 91.1508 -33.5958 -148.0331 6.5869 -172.3939 -172.828 8.1912 64.9143 -62.1175 -178.685 -56.3575 176.6107 60.0432 -174.6114 58.3568 -58.2107 56.5545 -70.8801 172.6889 -178.7662 53.7991 -62.6318 -63.5341 169.0313 52.6003 -69.9931 51.6423 171.431 58.3299 179.9654 -60.2459 175.847 -62.5175 57.2712 -173.1011 -52.1038 67.7451 58.3845 179.3819 -60.7692 -58.958 62.0393 -178.1118 -67.7953 53.8133 173.4339 61.4799 -176.9115 -57.2909 178.4134 -59.9779 59.6427 -177.5058 -59.0082 63.1336 53.5441 172.0418 -65.8164 -63.3873 55.1103 177.2521 -104.2092 14.1899 139.8316 74.8305 -166.7704 -41.1286 -67.2915 175.1945 50.3012 174.7976 57.2836 -67.6097 47.407 -70.107 164.9997 86.4265 -91.8522 -153.4353 28.286 -27.3446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 0 365.94129999999984 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21425 0.77156 1.30927 1.22790 1.11480 0.48268 0.39872 0.31440 0.02698 0.02999 0.02545 1.21489 0.77458 1.13691 1.37141 1.14273 0.33425 0.51940 0.33328 0.01916 0.02574 0.02422 1.13241 0.85924 0.96498 0.86119 1.26538 1.07548 1.07618 0.41534 0.33354 0.25303 1.13231 0.85942 0.95187 0.87954 1.17136 1.21323 1.08154 0.39519 0.41285 0.28794 1.13245 0.85920 0.97355 0.83839 1.12475 1.07982 1.20841 0.38869 0.18273 0.40622 1.15920 0.83102 0.81730 0.72139 0.97201 1.06029 1.04205 0.08732 0.24663 0.17410 1.17435 0.81415 0.72993 0.66545 0.81686 0.92684 0.87869 0.10887 0.15801 0.17157 1.17434 0.81415 0.72879 0.68180 0.95097 0.82992 0.84647 0.22040 0.07420 0.13498 1.17435 0.81415 0.72760 0.53174 0.87232 0.85595 0.87848 0.07187 0.01624 0.05420 1.17434 0.81414 0.72609 0.53272 0.86734 0.85387 0.88864 0.00422 0.05590 0.08401 1.17444 0.81409 0.78673 0.19170 0.86471 0.80341 0.85424 0.06142 0.08487 0.04959 1.17422 0.81430 0.72594 0.69269 0.91490 0.91974 0.88819 0.21708 0.22484 0.15741 1.17420 0.81429 0.72405 0.69988 0.91662 0.87574 0.93664 0.17931 0.15706 0.24560 1.17422 0.81431 0.72580 0.69190 0.90527 0.92054 0.89741 0.19422 0.22534 0.17608 1.17421 0.81428 0.72452 0.70473 0.86961 0.93070 0.92450 0.10504 0.22449 0.21769 1.17444 0.81386 0.71439 0.82647 0.86726 0.90174 0.80676 0.11451 0.24135 0.15248 1.17442 0.81393 0.71806 0.81734 0.80986 0.95756 0.81371 0.07824 0.30003 0.10407 1.17457 0.81396 0.80976 0.17114 0.77502 0.86951 0.82433 0.13199 0.06868 0.09777 0.51574 0.25849 0.50448 0.23936 0.51260 0.24629 0.51207 0.25115 0.51138 0.29505 0.51065 0.29432 0.51588 0.24678 0.51718 0.27747 0.51417 0.26299 0.51652 0.26565 0.51049 0.23703 0.51365 0.25977 0.51490 0.25225 0.51653 0.27537 0.51389 0.26244 0.51388 0.26488 0.52078 0.28033 0.50878 0.23804 0.49770 0.17466 0.48898 0.14550 0.46757 0.14537 -2.1608 -2.4508 0.2153 3.2744 -121.5817 -130.8579 -127.6017 0.5426 5.9050 1.0591 5.0988 -4.1775 -0.9212 0.5426 5.9050 1.0591 -59.1923 -80.0901 112.8187 -39.3832 -24.8168 66.3437 1.5795 -26.7896 22.8746 1.7576 -4460.6720 -2163.3685 -1222.5749 -247.6505 209.2086 -229.1026 151.5438 177.8793 144.3321 -1180.3162 -855.4278 -593.1453 56.0046 24.1987 -69.0426 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 0 0 0 0 365.94129999999984 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,16,17,11,18,1,2,6,3,4,5/E:(1,2,3,4)(5,6)(7,8)/CRV:11.3,12.3,16.1,18.1/rA:39BrBrO1OO1NCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s6;s9;s9;s10;s10;s1s11;s2s16;s4s5s17;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.607105 0.000000 3.717251 4.693243 0.000000 5.268147 3.441310 3.407354 0.000000 4.917615 3.595131 3.191043 2.326248 0.000000 3.493259 5.453120 2.338637 5.237000 4.003382 0.000000 4.708996 6.773351 2.768779 5.991674 4.938934 1.494247 0.000000 3.649432 5.730128 3.718713 6.196761 4.616989 1.489446 2.561014 0.000000 4.905096 7.545187 3.523343 6.928312 6.226021 2.583352 1.559257 3.463570 0.000000 4.850035 6.150156 4.583286 6.519901 4.517808 2.603499 3.465891 1.563096 4.668090 0.000000 2.921860 4.342128 1.280199 3.963565 3.117125 1.379283 2.448873 2.543784 3.356125 3.494975 0.000000 5.003798 8.083346 4.701485 8.041906 7.155578 3.187733 2.597799 3.427313 1.547936 4.695097 4.190938 0.000000 4.429929 7.079558 3.164149 6.439361 6.252658 3.153629 2.591251 4.256483 1.546387 5.623524 3.318420 2.544193 0.000000 6.102128 7.318026 4.974861 7.043072 5.013951 3.137492 3.361053 2.598958 4.670878 1.546908 4.164412 4.867171 5.868890 0.000000 4.885238 5.215081 4.621357 5.700575 3.519807 3.279528 4.388677 2.607200 5.723947 1.546059 3.606591 5.968645 6.428367 2.539863 0.000000 2.045544 2.946965 2.413103 3.700308 2.907605 2.527292 3.879853 3.002745 4.677334 3.800570 1.542103 5.219898 4.482218 4.876765 3.471678 0.000000 2.930814 2.036599 2.663193 2.397796 2.473565 3.788099 4.941262 4.474870 5.734405 5.093462 2.504281 6.498175 5.274042 6.032629 4.454692 1.535651 0.000000 4.341445 2.861195 2.787141 1.387414 1.251207 4.138287 5.097456 4.930747 6.156943 5.192910 2.938311 7.124968 5.876759 5.836957 4.349119 2.529975 1.525503 0.000000 5.494648 7.491548 3.729476 6.751317 5.408644 2.108781 1.102854 2.624130 2.182940 3.140256 3.290297 2.807664 3.527795 2.643325 4.274658 4.609341 5.748736 5.782383 0.000000 5.167660 6.770327 2.348080 5.429018 4.577784 2.102767 1.104033 3.398467 2.181925 4.097359 2.525546 3.531535 2.813642 3.826987 4.746459 4.059209 4.816123 4.717728 1.792154 0.000000 2.850767 5.099608 3.984149 6.159746 4.716665 2.125798 3.417037 1.104778 4.096174 2.191998 2.715956 3.911782 4.592504 3.539040 2.806715 2.611878 4.136220 4.869439 3.663808 4.212763 0.000000 4.207063 6.713166 4.404348 7.174980 5.674504 2.091323 2.609910 1.103793 3.133165 2.173486 3.339657 2.681215 4.148614 2.850134 3.523940 3.944845 5.438087 5.955900 2.465347 3.643919 1.767607 0.000000 5.995197 8.496056 4.187659 7.540589 6.875875 3.462703 2.119988 4.348075 1.112365 5.361668 4.228191 2.161390 2.163798 5.062996 6.457789 5.647903 6.609942 6.868184 2.427491 2.413073 5.098484 3.953411 0.000000 5.251818 6.723528 5.571741 7.484878 5.473831 3.468254 4.294282 2.120124 5.296792 1.112409 4.411287 5.008846 6.304922 2.159542 2.158847 4.534219 5.893318 6.126737 3.876285 5.056104 2.451489 2.360735 6.002718 0.000000 4.129202 7.391077 4.604743 7.782617 6.892142 2.990417 2.947685 2.987326 2.202791 4.408143 3.891084 1.106107 2.791822 4.928837 5.593174 4.634960 5.986323 6.795617 3.286959 3.941697 3.182493 2.298976 3.094850 4.624856 0.000000 5.688471 8.630382 5.305838 8.589642 7.440478 3.473901 2.820513 3.399986 2.215587 4.385715 4.692714 1.107182 3.522616 4.351002 5.810849 5.724866 7.081987 7.586700 2.580409 3.813539 4.046433 2.460737 2.541370 4.571222 1.796998 0.000000 5.657797 8.892426 5.478768 8.842361 8.131992 4.221992 3.543643 4.504029 2.189988 5.788101 5.101120 1.105616 2.792067 5.929723 7.065660 6.105769 7.316598 8.011250 3.778309 4.347965 4.896070 3.727873 2.477102 6.046603 1.779834 1.786207 0.000000 5.127636 7.964842 4.214988 7.394184 7.337919 4.189479 3.541395 5.159924 2.189706 6.565904 4.395996 2.777624 1.106119 6.785826 7.455892 5.467350 6.230159 6.906257 4.351143 3.789735 5.445811 4.891967 2.492295 7.160401 3.113889 3.803494 2.567777 0.000000 4.806836 6.954728 2.704199 5.816040 5.877586 3.421923 2.805923 4.751806 2.204939 5.982804 3.279131 3.515382 1.103143 6.122314 6.607532 4.527803 5.038218 5.444231 3.807067 2.579751 5.139472 4.832764 2.531747 6.799442 3.815411 4.387257 3.805391 1.796751 0.000000 3.386324 6.229208 2.944358 6.041983 5.892771 2.925594 2.919074 3.906499 2.199027 5.379187 2.875280 2.808430 1.105456 5.912367 6.061063 3.738271 4.568868 5.409112 3.911445 3.272698 3.986862 3.925597 3.095309 6.008490 2.601530 3.830012 3.164928 1.785571 1.781277 0.000000 6.131480 7.113647 4.336353 6.347789 4.419456 2.919806 2.950118 2.929286 4.416504 2.201031 3.763322 4.961246 5.520979 1.105303 2.811403 4.675331 5.647151 5.255781 2.346348 3.112532 3.915482 3.335032 4.712450 3.093318 5.138802 4.592260 6.011301 6.490153 5.585773 5.661975 0.000000 6.464726 8.119675 5.406733 7.845694 5.949013 3.395079 3.262148 2.836075 4.315491 2.214448 4.627813 4.310744 5.687769 1.106649 3.518223 5.491469 6.746621 6.670872 2.316953 3.886442 3.845453 2.647237 4.583170 2.522535 4.521733 3.606743 5.301287 6.484644 6.061195 5.852009 1.795709 0.000000 6.969425 7.856884 5.897574 7.612961 5.439692 4.183890 4.441129 3.546189 5.760706 2.187164 5.103887 5.916275 6.968939 1.105402 2.760813 5.667742 6.737359 6.408482 3.684268 4.818468 4.360137 3.811186 6.096638 2.488483 5.967169 5.318843 6.961958 7.887193 7.189691 7.004714 1.781728 1.784835 0.000000 5.956810 5.973715 5.576339 6.373296 4.083031 4.273181 5.227664 3.553675 6.616079 2.185473 4.644972 6.836567 7.424082 2.729697 1.105722 4.524200 5.374164 5.077836 4.946538 5.532893 3.812287 4.338057 7.260496 2.511882 6.524178 6.550366 7.937699 8.449860 7.577909 7.118979 3.082928 3.751916 2.486821 0.000000 4.386718 4.583147 4.914215 5.736804 3.726826 3.676673 4.989534 2.879282 6.176168 2.208799 3.808537 6.296205 6.713686 3.512274 1.107436 3.226479 4.198149 4.360631 5.020666 5.417205 2.632124 3.815089 7.030322 2.484381 5.737371 6.238058 7.357246 7.711004 6.954870 6.174139 3.859239 4.383563 3.749300 1.778572 0.000000 4.804418 4.750087 3.880589 4.708850 2.480169 3.060475 4.123462 2.920894 5.550547 2.215915 3.070867 6.074631 6.112999 2.865276 1.105060 3.047012 3.772338 3.403221 4.170834 4.235935 3.202935 3.940078 6.241136 3.102870 5.781939 6.043400 7.163395 7.192044 6.114448 5.789775 2.691826 3.891102 3.196757 1.780404 1.795634 0.000000 2.549605 3.009449 3.271389 4.207078 2.877048 2.796101 4.262574 2.762842 5.225302 3.197319 2.233219 5.594580 5.288831 4.442368 2.616446 1.096904 2.190157 2.881453 4.771337 4.552596 2.266609 3.799636 6.191973 3.824171 4.962461 5.920992 6.559253 6.284099 5.422429 4.580364 4.409085 5.166473 5.091864 3.632694 2.182753 2.390582 0.000000 3.025401 2.557582 2.635052 2.476456 3.307111 4.192132 5.156287 5.074625 5.707437 5.901338 2.840699 6.549310 4.965548 6.776053 5.433017 2.204287 1.096793 2.168409 6.092993 4.955904 4.749247 5.926225 6.549935 6.713167 6.071255 7.270626 7.243990 5.821564 4.635185 4.248355 6.330505 7.389664 7.565994 6.390745 5.210862 4.741685 3.103663 0.000000 6.151908 4.229818 3.937667 0.995306 2.415924 5.710263 6.349174 6.671581 7.395623 6.815000 4.545150 8.580132 7.022710 7.166234 5.929667 4.441063 3.271464 1.960084 7.013312 5.681647 6.749954 7.657131 7.909402 7.815545 8.407291 9.052593 9.408972 7.997297 6.332504 6.740496 6.388505 8.009536 7.639789 6.467996 6.089738 4.873868 4.830935 3.448460 0.000000 0.3456542 0.1756716 0.1580558 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= 221 221 221 221 221 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11026 NPrTT= 53712 LenC2= 10277 LenP2D= 33106. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 2.63D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -775.603603614467 -775.226686311976 0.376917302490 -775.722671844075 -0.495985532099 -775.906512066301 -0.183840222226 -776.048247711864 -0.141735645564 -776.077811103600 -0.029563391735 -776.080580020803 -0.002768917203 -776.081851864688 -0.001271843885 -776.081931552006 -0.000079687317 -776.081935373551 -0.000003821546 -776.081936474024 -0.000001100473 -776.081936553745 -0.000000079721 -776.081936563231 -0.000000009486 -776.081936564994 -0.000000001763 -776.081936565075 -0.000000000080 -776.081936565039 0.000000000036 -776.081936565 16 7.553088858997e+02 -4.646694421323e+03 1.692084311860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399644. IVT= 171844 IEndB= 171844 NGot= 939524096 MDV= 621819653 LenX= 621819653 LenY= 621769036 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.50112817e-01 -9.64199333e-01 8.47065409e-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 28 29 30 31 32 33 34 35 36 37 38 39 35 35 8 8 8 7 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 1 1 1 1 1 1 1 1 -0.003621837 0.014293002 -0.022420257 0.015743548 0.002215443 -0.014252550 0.012877286 0.037409495 0.056294291 0.014442388 0.020028736 0.016799775 -0.012546801 -0.065203229 0.001098268 -0.008966773 -0.010049903 0.001208544 0.000261044 0.000076636 0.012460063 -0.003088659 0.000115008 -0.011101910 -0.004706388 -0.003339604 0.007337645 -0.003124482 -0.003659174 -0.009466549 -0.010039144 -0.034117836 -0.042020914 -0.002514459 0.002184143 -0.002253458 0.005559000 0.005537500 0.004984167 -0.000005679 -0.003972897 0.003489725 0.003804882 -0.002163031 0.004003273 0.004156828 -0.025861376 0.000316588 -0.016028784 0.016882140 0.013917314 0.007157807 0.048718221 -0.000554309 0.003183169 0.002890419 -0.003224564 -0.000772082 -0.001270082 -0.008533193 -0.000790487 0.000483640 0.004295055 0.006422401 0.001146109 0.003623119 0.004707960 -0.001775721 -0.003616237 -0.000270579 0.005122015 0.004406210 0.004804794 0.000062896 -0.003996108 -0.004672889 -0.007552320 0.000450119 -0.003900534 0.004719718 -0.000817837 -0.006236118 0.005135651 -0.001283532 -0.000138890 0.000750639 0.003005081 0.002147343 -0.000939787 -0.005183511 0.001333779 0.003424749 0.004110985 -0.007819242 0.000006426 -0.002199226 0.002086093 -0.005518863 0.000320237 0.000727627 -0.006208332 -0.000216318 0.002299806 -0.004740245 -0.003093336 -0.000816136 0.001595025 0.000293232 -0.002858903 0.020269513 0.003444794 0.004368892 -0.016367205 -0.006013246 -0.003165777 -0.000327515 -0.005611432 0.065203229 0.013224323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.104040029272 -776.104121049641 -0.000081020368 -776.104120548346 0.000000501295 -776.104121259463 -0.000000711118 -776.104121444600 -0.000000185136 -776.104121462911 -0.000000018312 -776.104121464811 -0.000000001899 -776.104121464969 -0.000000000158 -776.104121465051 -0.000000000083 -776.104121465052 -0.000000000001 -776.104121465 10 7.545660576105e+02 -4.607774878073e+03 1.673048388607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399644. IVT= 171844 IEndB= 171844 NGot= 939524096 MDV= 621819653 LenX= 621819653 LenY= 621769036 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= 25200 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 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 -18.823841 -18.780894 -18.746943 -14.048363 -10.058969 -10.016903 -9.990792 -9.989994 -9.945510 -9.933903 -9.919242 -9.911879 -9.892759 -9.889238 -9.885121 -9.875069 -1.032876 -0.961030 -0.952149 -0.865478 -0.798692 -0.750485 -0.738001 -0.724242 -0.697519 -0.654266 -0.648849 -0.621517 -0.618161 -0.612955 -0.558270 -0.534809 -0.517461 -0.486624 -0.477949 -0.469904 -0.451332 -0.429722 -0.424995 -0.419397 -0.409446 -0.398927 -0.396514 -0.389730 -0.382626 -0.381570 -0.372676 -0.356215 -0.354163 -0.345131 -0.339545 -0.336828 -0.334974 -0.330858 -0.321726 -0.306615 -0.302135 -0.298636 -0.296067 -0.291243 -0.287536 -0.286768 -0.270500 -0.262778 -0.254154 -0.252196 -0.242234 -0.218390 -0.213792 -0.105010 -0.093321 -0.026077 -0.015446 0.017722 0.027179 0.034770 0.052544 0.057859 0.061670 0.067393 0.079636 0.081413 0.092975 0.093749 0.098003 0.102556 0.112280 0.119337 0.121722 0.130409 0.134457 0.136271 0.140541 0.142964 0.149124 0.150550 0.156882 0.162969 0.169980 0.179554 0.180912 0.182934 0.184975 0.191470 0.202623 0.207816 0.208046 0.211358 0.218064 0.220745 0.227808 0.242013 0.251388 0.263338 0.279417 0.281179 0.294154 0.299684 0.300467 0.314934 0.323615 0.326051 0.332997 0.337870 0.346204 0.349628 0.355230 0.359387 0.368105 0.370283 0.375975 0.391564 0.404366 0.409448 0.410289 0.415230 0.421468 0.424851 0.440619 0.440837 0.448514 0.457365 0.465872 0.468943 0.475579 0.479795 0.489288 0.496239 0.501965 0.512202 0.520161 0.550899 0.564549 0.572057 0.581778 0.599276 0.612603 0.624680 0.651042 0.684039 0.685152 0.744811 0.754269 0.776186 0.784491 0.829307 0.840076 0.850264 0.864008 0.897620 0.910419 0.926384 0.946649 0.949628 0.978289 0.983252 0.991845 1.002969 1.015093 1.017648 1.042380 1.051601 1.066458 1.083645 1.103412 1.117708 1.131229 1.139065 1.152830 1.159748 1.165150 1.182475 1.200819 1.216155 1.251391 1.284188 1.314667 1.317573 1.350299 1.380655 1.390807 1.494990 1.541926 1.624068 1.699331 1.776331 7.083029 7.178284 22.363150 22.435399 22.480971 22.491962 22.540863 22.606565 22.617161 22.628324 22.638073 22.642496 22.666384 22.685268 31.523146 41.448024 41.530201 41.586849 29.115754 29.116734 29.116980 22.046271 15.957789 15.957478 15.957520 15.957444 15.957855 15.957735 15.959816 15.959869 15.956997 15.957029 15.956410 15.956750 2.510254 2.418621 2.829804 2.058724 1.084983 0.712128 1.363285 1.394238 1.050576 1.464600 1.503029 1.390567 1.560591 1.359106 1.671005 1.476637 1.420306 1.224409 1.469185 1.308835 1.123606 2.063485 1.405549 1.401891 0.984987 1.167475 1.139217 1.270023 1.180688 1.196244 1.275998 1.991404 1.745544 1.121999 1.517993 1.275445 1.135333 1.124623 1.131420 1.441478 1.291577 1.253685 1.203741 1.248179 1.588454 1.959822 1.038976 0.944198 0.841280 1.188131 1.669588 2.222123 1.979562 1.684195 1.663862 1.987716 1.884850 0.891919 0.556304 0.799357 0.541277 0.650863 0.800301 0.782186 0.851891 1.059242 1.138438 1.181555 1.290923 1.201290 1.290714 1.048437 1.256989 1.191438 1.252537 1.287294 1.894382 1.288603 1.215891 1.133803 1.188412 1.500981 1.426044 1.174318 1.295269 1.342630 1.325275 1.147281 1.368981 1.648719 1.326870 1.154919 1.499808 1.382181 1.369667 1.587816 1.412427 1.437012 1.779175 1.509842 1.518556 1.526003 1.420711 1.831784 1.901007 1.438071 1.411999 1.573192 1.346765 1.602445 1.680141 1.895716 1.824458 1.836573 1.892938 1.611393 1.704264 1.873441 1.459923 2.200767 2.214343 2.211024 1.498562 2.337059 2.366282 1.865742 2.187514 1.798995 1.780093 2.586517 2.400467 1.980449 2.110123 1.855066 1.672013 1.755368 1.655305 1.960080 1.761201 1.919619 2.482187 2.307318 2.221996 2.461973 2.114214 2.553883 2.509031 2.454443 2.644600 2.854290 2.718574 2.766773 2.931255 2.895543 2.764225 2.956778 2.706159 2.847308 3.030066 3.046355 3.000501 3.052517 2.894269 2.884657 2.807964 2.763280 2.866036 2.719722 2.843688 2.778640 2.614546 2.701036 2.708088 2.736412 2.703198 2.781661 2.667571 2.721238 2.793487 2.866312 2.821004 2.830056 2.815589 2.805413 2.923794 3.076620 3.901048 4.825853 5.216751 5.282065 3.346394 3.332673 57.388773 57.402865 57.414800 57.413283 57.393390 57.394866 57.376094 57.395688 57.393702 57.396169 57.372980 57.377421 80.070282 105.853198 105.842053 105.841582 7.545660576105D+02 PT5650.500S 2018-01-24T08:44:36.000+01:00 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 36 37 38 39 Br Br O O O N 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 H H H H H H H H 0.084003 0.103424 -0.236751 -0.385260 -0.194220 -0.111316 -0.444721 -0.456018 0.003106 -0.001286 0.314809 -0.729304 -0.723397 -0.725090 -0.689784 -0.613246 -0.587219 0.263277 0.225771 0.256166 0.241110 0.236784 0.193574 0.195032 0.237339 0.205344 0.222842 0.217827 0.252474 0.226578 0.232845 0.208104 0.223671 0.221238 0.198898 0.253183 0.327635 0.365517 0.387059 0.00000 -10.01690 -9.99079 -9.98999 -9.94551 -9.93390 -9.91924 -9.91188 -9.89276 -9.88924 -9.88512 -9.87507 -1.03288 -0.96103 -0.95215 -0.86548 -0.79869 -0.75048 -0.73800 -0.72424 -0.69752 -0.65427 -0.64885 -0.62152 -0.61816 -0.61295 -0.55827 -0.53481 -0.51746 -0.48662 -0.47795 -0.46990 -0.45133 -0.42972 -0.42499 -0.41940 -0.40945 -0.39893 -0.39651 -0.38973 -0.38263 -0.38157 -0.37268 -0.35622 -0.35416 -0.34513 -0.33954 -0.33683 -0.33497 -0.33086 -0.32173 -0.30662 -0.30213 -0.29864 -0.29607 -0.29124 -0.28754 -0.28677 -0.27050 -0.26278 -0.25415 -0.25220 -0.24223 -0.21839 -0.21379 -0.10501 -0.09332 -0.02608 -0.01545 0.01772 0.02718 0.03477 0.05254 0.05786 0.06167 0.06739 0.07964 0.08141 0.09298 0.09375 0.09800 0.10256 0.11228 0.11934 0.12172 0.13041 0.13446 0.13627 0.14054 0.14296 0.14912 0.15055 0.15688 0.16297 0.16998 0.17955 0.18091 0.18293 0.18498 0.19147 0.20262 0.20782 0.20805 0.21136 0.21806 0.22074 0.22781 0.24201 0.25139 0.26334 0.27942 0.28118 0.29415 0.29968 0.30047 0.31493 0.32361 0.32605 0.33300 0.33787 0.34620 0.34963 0.35523 0.35939 0.36810 0.37028 0.37597 0.39156 0.40437 0.40945 0.41029 0.41523 0.42147 0.42485 0.44062 0.44084 0.44851 0.45737 0.46587 0.46894 0.47558 0.47980 0.48929 0.49624 0.50196 0.51220 0.52016 0.55090 0.56455 0.57206 0.58178 0.59928 0.61260 0.62468 0.65104 0.68404 0.68515 0.74481 0.75427 0.77619 0.78449 0.82931 0.84008 0.85026 0.86401 0.89762 0.91042 0.92638 0.94665 0.94963 0.97829 0.98325 0.99185 1.00297 1.01509 1.01765 1.04238 1.05160 1.06646 1.08364 1.10341 1.11771 1.13123 1.13907 1.15283 1.15975 1.16515 1.18247 1.20082 1.21615 1.25139 1.28419 1.31467 1.31757 1.35030 1.38065 1.39081 1.49499 1.54193 1.62407 1.69933 1.77633 7.08303 7.17828 22.36315 22.43540 22.48097 22.49196 22.54086 22.60657 22.61716 22.62832 22.63807 22.64250 22.66638 22.68527 31.52315 41.44802 41.53020 41.58685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21585 0.76915 1.33538 1.23297 1.06979 0.51721 0.42490 0.30441 0.02947 0.03083 0.02531 1.21621 0.77092 1.08598 1.36921 1.18481 0.31518 0.53192 0.39260 0.01977 0.02737 0.02353 1.13252 0.85916 0.96834 0.88845 1.24961 1.06054 1.06434 0.42630 0.33954 0.29125 1.13236 0.85936 0.95627 0.89003 1.20135 1.19314 1.05194 0.43181 0.41045 0.25634 1.13253 0.85914 0.97610 0.85905 1.08463 1.04885 1.24235 0.38603 0.21997 0.42155 1.15923 0.83101 0.82027 0.72351 0.97892 1.04767 1.03677 0.10073 0.24014 0.17699 1.17434 0.81414 0.73235 0.66190 0.82333 0.93195 0.87304 0.10641 0.15187 0.15864 1.17433 0.81414 0.73018 0.68815 0.95861 0.83390 0.83759 0.19907 0.07074 0.12932 1.17437 0.81416 0.72722 0.54214 0.86588 0.85187 0.87932 0.07714 0.01612 0.06521 1.17437 0.81416 0.72667 0.53786 0.86573 0.84425 0.88782 0.02314 0.04868 0.08081 1.17451 0.81415 0.78721 0.21894 0.85444 0.79846 0.83612 0.05633 0.07213 0.04728 1.17426 0.81433 0.72446 0.70050 0.90653 0.91226 0.88385 0.21237 0.22273 0.16245 1.17424 0.81432 0.72432 0.70219 0.91431 0.86349 0.93020 0.17511 0.14483 0.24115 1.17425 0.81434 0.72436 0.69993 0.90136 0.91581 0.88763 0.19534 0.22671 0.16881 1.17423 0.81431 0.72145 0.71674 0.86311 0.92482 0.92418 0.11645 0.23621 0.22219 1.17452 0.81387 0.72170 0.82005 0.86386 0.89985 0.77854 0.12133 0.25339 0.15802 1.17450 0.81390 0.72731 0.79652 0.77209 0.97633 0.80070 0.09046 0.29883 0.09835 1.17467 0.81396 0.81017 0.20136 0.74379 0.83638 0.84186 0.14543 0.06052 0.09314 0.51826 0.25345 0.50884 0.23208 0.51477 0.24682 0.51674 0.23869 0.51491 0.28968 0.51486 0.28990 0.51166 0.25981 0.51187 0.28699 0.51049 0.26887 0.51134 0.28328 0.50954 0.25245 0.51070 0.26286 0.51069 0.25770 0.51206 0.28637 0.51049 0.26945 0.51010 0.27355 0.51262 0.28721 0.50626 0.22845 0.50881 0.12725 0.50178 0.12842 0.47109 0.14147 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 36 37 38 39 Br Br O O O N 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 H H H H H H H H 0.044729 0.062495 -0.280044 -0.383062 -0.230197 -0.115237 -0.427964 -0.436028 -0.013448 -0.003491 0.340425 -0.713743 -0.684165 -0.708533 -0.713687 -0.605126 -0.548996 0.278705 0.228291 0.259080 0.238414 0.244567 0.195410 0.195242 0.228535 0.201141 0.220634 0.205373 0.238014 0.226441 0.231615 0.201567 0.220055 0.216351 0.200164 0.265289 0.363939 0.369807 0.387440 0.00000 -1.23065525e+00 -9.65050229e-01 9.09630112e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1280 -2.4529 0.2312 3.9818 -123.7868 -130.8051 -127.0197 0.9881 5.5429 2.4749 3.4170 -3.6012 0.1842 0.9881 5.5429 2.4749 -100.4724 -77.5996 119.9152 -45.8280 -19.7834 63.2863 -6.0068 -20.0146 20.6450 6.4280 -4648.4558 -2183.2146 -1329.1432 -253.9433 203.0401 -221.2083 84.9003 225.7739 106.8687 -1197.5248 -906.5068 -623.0309 58.6512 32.7530 -58.3557 0 -776.1041215 4.885E-9 4.652E-5 2.5404913,-2.6774053,0.1369139,0.7346353,4.1210265,1.8400524 C01 [X(C12H21Br2N1O3)] -1.2306552 -0.9650502 0.090963 @ 0.000055368 -0.000043569 0.000089802 -0.000065705 0.000010652 0.000115156 0.000006950 -0.000024436 -0.000056004 0.000048645 0.000026429 0.000017981 0.000045333 0.000043467 -0.000020674 -0.000005664 -0.000044779 0.000025675 -0.000061304 0.000013912 0.000070454 -0.000021755 0.000004030 -0.000077648 0.000002282 -0.000022508 0.000000009 0.000045142 0.000011949 -0.000042485 -0.000024465 -0.000020276 0.000121809 -0.000002947 0.000012406 -0.000009325 -0.000004782 0.000058352 0.000047840 -0.000007897 -0.000074896 0.000065692 -0.000028869 -0.000034961 0.000102004 0.000016773 0.000138136 -0.000169971 0.000090583 -0.000013614 -0.000218156 -0.000101687 -0.000060854 0.000033486 0.000033837 0.000024492 0.000007809 0.000014934 -0.000005025 -0.000013120 -0.000007010 0.000000418 0.000039653 0.000043209 0.000001416 -0.000020896 -0.000029789 0.000011649 -0.000032212 -0.000009969 -0.000009239 0.000014605 -0.000019859 0.000004532 0.000000841 -0.000002122 -0.000007042 0.000007079 0.000004119 -0.000003095 -0.000005472 0.000016540 -0.000012402 -0.000016500 -0.000014421 -0.000013128 -0.000019569 -0.000005454 -0.000007626 -0.000022186 0.000004553 0.000005363 -0.000011401 0.000002253 -0.000006958 -0.000008017 -0.000002841 0.000027595 0.000002265 -0.000009772 0.000027045 0.000015460 0.000028911 0.000039870 -0.000067062 0.000017346 -0.000027534 -0.000009966 -0.000029484 -0.000028782 0.000030852 -0.000015268 0.000007768 0.000014012 -0.000005714 -0.000008757 -0.000001823 365.94129999999984 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,16,17,11,18,1,2,6,3,4,5/E:(1,2,3,4)(5,6)(7,8)/CRV:11.3,12.3,16.1,18.1/rA:39BrBrO1OO1NCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s6;s9;s9;s10;s10;s1s11;s2s16;s4s5s17;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000244597 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H21Br2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.94129999999984 0 1 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,16,17,11,18,1,2,6,3,4,5/E:(1,2,3,4)(5,6)(7,8)/CRV:11.3,12.3,16.1,18.1/rA:39BrBrO1OO1NCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s6;s9;s9;s10;s10;s1s11;s2s16;s4s5s17;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10111.inp" -scrdir="/scratch/" chk=000244597-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 000244597 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 79 79 16 16 16 14 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 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 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 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 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| 0.000292 0.000086 0.094636 0.027514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.644367e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.0563138697 224 506 224 69 69 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 39 39 39 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 0 0 0 0 365.94129999999984 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,16,17,11,18,1,2,6,3,4,5/E:(1,2,3,4)(5,6)(7,8)/CRV:11.3,12.3,16.1,18.1/rA:39BrBrO1OO1NCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s6;s9;s9;s10;s10;s1s11;s2s16;s4s5s17;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.607106 0.000000 3.717251 4.693243 0.000000 5.268147 3.441311 3.407354 0.000000 4.917615 3.595131 3.191043 2.326248 0.000000 3.493259 5.453120 2.338636 5.237000 4.003382 0.000000 4.708996 6.773352 2.768779 5.991674 4.938935 1.494247 0.000000 3.649432 5.730128 3.718713 6.196761 4.616989 1.489446 2.561013 0.000000 4.905095 7.545187 3.523342 6.928312 6.226021 2.583352 1.559256 3.463570 0.000000 4.850035 6.150157 4.583286 6.519901 4.517808 2.603499 3.465891 1.563096 4.668090 0.000000 2.921860 4.342129 1.280199 3.963566 3.117125 1.379283 2.448873 2.543784 3.356124 3.494974 0.000000 5.003798 8.083346 4.701485 8.041906 7.155578 3.187733 2.597799 3.427312 1.547936 4.695097 4.190938 0.000000 4.429930 7.079559 3.164149 6.439361 6.252659 3.153629 2.591251 4.256483 1.546386 5.623524 3.318420 2.544192 0.000000 6.102128 7.318026 4.974860 7.043072 5.013951 3.137492 3.361053 2.598958 4.670878 1.546909 4.164411 4.867171 5.868890 0.000000 4.885238 5.215082 4.621357 5.700576 3.519807 3.279528 4.388676 2.607200 5.723947 1.546059 3.606591 5.968645 6.428367 2.539862 0.000000 2.045544 2.946966 2.413102 3.700308 2.907605 2.527292 3.879853 3.002745 4.677334 3.800570 1.542103 5.219898 4.482218 4.876764 3.471678 0.000000 2.930814 2.036599 2.663193 2.397797 2.473565 3.788099 4.941263 4.474871 5.734405 5.093462 2.504282 6.498176 5.274043 6.032629 4.454692 1.535651 0.000000 4.341445 2.861196 2.787140 1.387414 1.251207 4.138286 5.097456 4.930747 6.156943 5.192910 2.938311 7.124968 5.876759 5.836957 4.349120 2.529975 1.525503 0.000000 5.494648 7.491548 3.729475 6.751316 5.408644 2.108781 1.102854 2.624130 2.182940 3.140257 3.290296 2.807665 3.527794 2.643325 4.274658 4.609341 5.748736 5.782382 0.000000 5.167660 6.770328 2.348081 5.429018 4.577785 2.102767 1.104034 3.398466 2.181925 4.097359 2.525546 3.531535 2.813643 3.826987 4.746459 4.059209 4.816124 4.717728 1.792153 0.000000 2.850767 5.099608 3.984148 6.159746 4.716664 2.125798 3.417037 1.104778 4.096174 2.191998 2.715956 3.911783 4.592504 3.539040 2.806715 2.611878 4.136220 4.869438 3.663808 4.212762 0.000000 4.207063 6.713167 4.404348 7.174980 5.674504 2.091324 2.609910 1.103794 3.133165 2.173486 3.339657 2.681215 4.148614 2.850134 3.523940 3.944845 5.438088 5.955901 2.465348 3.643919 1.767607 0.000000 5.995197 8.496056 4.187660 7.540589 6.875876 3.462703 2.119988 4.348075 1.112365 5.361669 4.228191 2.161389 2.163798 5.062996 6.457789 5.647903 6.609943 6.868184 2.427491 2.413074 5.098484 3.953411 0.000000 5.251817 6.723529 5.571741 7.484878 5.473831 3.468254 4.294282 2.120124 5.296792 1.112409 4.411286 5.008845 6.304922 2.159542 2.158847 4.534219 5.893318 6.126738 3.876285 5.056104 2.451489 2.360735 6.002718 0.000000 4.129202 7.391077 4.604743 7.782617 6.892143 2.990417 2.947685 2.987327 2.202791 4.408144 3.891085 1.106107 2.791822 4.928838 5.593174 4.634960 5.986324 6.795617 3.286960 3.941697 3.182494 2.298977 3.094849 4.624856 0.000000 5.688471 8.630383 5.305838 8.589642 7.440479 3.473901 2.820513 3.399987 2.215588 4.385715 4.692714 1.107183 3.522616 4.351003 5.810849 5.724866 7.081987 7.586700 2.580409 3.813540 4.046433 2.460737 2.541370 4.571222 1.796998 0.000000 5.657797 8.892427 5.478768 8.842361 8.131993 4.221992 3.543643 4.504029 2.189988 5.788101 5.101120 1.105616 2.792067 5.929723 7.065660 6.105769 7.316599 8.011250 3.778310 4.347965 4.896070 3.727873 2.477102 6.046602 1.779833 1.786208 0.000000 5.127636 7.964842 4.214988 7.394184 7.337920 4.189479 3.541395 5.159924 2.189706 6.565905 4.395997 2.777625 1.106119 6.785827 7.455892 5.467351 6.230160 6.906257 4.351143 3.789736 5.445812 4.891967 2.492295 7.160401 3.113889 3.803495 2.567777 0.000000 4.806836 6.954728 2.704198 5.816039 5.877586 3.421922 2.805923 4.751806 2.204939 5.982804 3.279131 3.515383 1.103143 6.122314 6.607532 4.527803 5.038219 5.444230 3.807067 2.579751 5.139472 4.832764 2.531747 6.799441 3.815411 4.387258 3.805392 1.796752 0.000000 3.386324 6.229209 2.944358 6.041983 5.892772 2.925594 2.919075 3.906499 2.199026 5.379187 2.875280 2.808430 1.105457 5.912367 6.061063 3.738272 4.568869 5.409112 3.911445 3.272698 3.986862 3.925597 3.095309 6.008490 2.601529 3.830012 3.164928 1.785571 1.781277 0.000000 6.131479 7.113647 4.336352 6.347789 4.419456 2.919806 2.950118 2.929286 4.416504 2.201032 3.763322 4.961245 5.520978 1.105302 2.811403 4.675331 5.647151 5.255781 2.346348 3.112531 3.915482 3.335032 4.712450 3.093318 5.138802 4.592260 6.011301 6.490153 5.585772 5.661975 0.000000 6.464726 8.119675 5.406733 7.845695 5.949014 3.395079 3.262147 2.836076 4.315491 2.214449 4.627813 4.310743 5.687768 1.106650 3.518223 5.491469 6.746621 6.670872 2.316953 3.886441 3.845453 2.647237 4.583170 2.522535 4.521733 3.606743 5.301287 6.484644 6.061194 5.852009 1.795710 0.000000 6.969425 7.856884 5.897574 7.612961 5.439692 4.183891 4.441130 3.546189 5.760707 2.187165 5.103887 5.916275 6.968939 1.105402 2.760812 5.667743 6.737359 6.408482 3.684269 4.818468 4.360137 3.811186 6.096639 2.488483 5.967170 5.318844 6.961959 7.887194 7.189691 7.004714 1.781729 1.784836 0.000000 5.956810 5.973716 5.576339 6.373296 4.083031 4.273181 5.227664 3.553674 6.616079 2.185472 4.644971 6.836567 7.424082 2.729696 1.105722 4.524200 5.374165 5.077837 4.946538 5.532892 3.812286 4.338057 7.260496 2.511881 6.524178 6.550366 7.937699 8.449860 7.577908 7.118979 3.082929 3.751916 2.486821 0.000000 4.386718 4.583147 4.914214 5.736804 3.726825 3.676673 4.989534 2.879282 6.176168 2.208799 3.808537 6.296204 6.713686 3.512274 1.107436 3.226478 4.198148 4.360631 5.020665 5.417204 2.632124 3.815089 7.030322 2.484381 5.737372 6.238058 7.357246 7.711004 6.954869 6.174139 3.859239 4.383563 3.749300 1.778572 0.000000 4.804418 4.750087 3.880589 4.708850 2.480169 3.060475 4.123462 2.920894 5.550547 2.215915 3.070867 6.074631 6.112999 2.865275 1.105060 3.047013 3.772339 3.403221 4.170834 4.235934 3.202934 3.940078 6.241136 3.102870 5.781939 6.043400 7.163395 7.192044 6.114448 5.789775 2.691825 3.891102 3.196757 1.780404 1.795634 0.000000 2.549605 3.009449 3.271388 4.207078 2.877048 2.796102 4.262574 2.762842 5.225302 3.197319 2.233219 5.594581 5.288831 4.442367 2.616447 1.096904 2.190156 2.881453 4.771337 4.552596 2.266609 3.799637 6.191973 3.824171 4.962462 5.920992 6.559253 6.284100 5.422428 4.580364 4.409085 5.166473 5.091865 3.632694 2.182753 2.390583 0.000000 3.025401 2.557582 2.635052 2.476456 3.307112 4.192132 5.156288 5.074625 5.707437 5.901339 2.840700 6.549310 4.965549 6.776053 5.433018 2.204287 1.096794 2.168410 6.092993 4.955905 4.749247 5.926226 6.549935 6.713167 6.071255 7.270627 7.243990 5.821564 4.635185 4.248355 6.330506 7.389665 7.565995 6.390746 5.210862 4.741686 3.103663 0.000000 6.151908 4.229818 3.937667 0.995305 2.415924 5.710262 6.349174 6.671581 7.395622 6.815000 4.545150 8.580131 7.022710 7.166233 5.929667 4.441062 3.271464 1.960083 7.013311 5.681647 6.749953 7.657131 7.909402 7.815545 8.407291 9.052593 9.408971 7.997297 6.332503 6.740495 6.388505 8.009536 7.639789 6.467996 6.089738 4.873868 4.830934 3.448460 0.000000 C12H21Br2NO3 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 0 0 0 0 365.94129999999984 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,16,17,11,18,1,2,6,3,4,5/E:(1,2,3,4)(5,6)(7,8)/CRV:11.3,12.3,16.1,18.1/rA:39BrBrO1OO1NCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s6;s9;s9;s10;s10;s1s11;s2s16;s4s5s17;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3456542 0.1756716 0.1580558 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= 11026 NPrTT= 53712 LenC2= 10277 LenP2D= 33106. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 2.63D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 220 220 220 220 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -775.631778129212 -775.095359408467 0.536418720745 -775.701580248837 -0.606220840371 -775.898230780043 -0.196650531206 -776.051442410758 -0.153211630714 -776.094317272445 -0.042874861688 -776.100949453494 -0.006632181048 -776.103873491263 -0.002924037770 -776.104193818019 -0.000320326756 -776.104202941229 -0.000009123210 -776.104206609252 -0.000003668023 -776.104206847732 -0.000000238480 -776.104206883980 -0.000000036248 -776.104206888643 -0.000000004662 -776.104206889053 -0.000000000410 -776.104206889065 -0.000000000013 -776.104206889100 -0.000000000035 -776.104206889 17 7.545657345358e+02 -4.607774708436e+03 1.673048453142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400016. IVT= 172216 IEndB= 172216 NGot= 939524096 MDV= 621819281 LenX= 621819281 LenY= 621768664 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523478 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239400. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.54D+02 6.13D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.08D+02 2.08D+00. 117 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.28D-01 6.18D-02. 117 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.16D-04 1.06D-03. 65 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 9.73D-09 7.89D-06. 5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 6.31D-13 1.51D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 3.49D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.32D-15 Solved reduced A of dimension 540 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.868 4.962 171.560 1.429 4.312 163.978 315.794 26.016 287.319 -2.268 12.019 314.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3728.300S 2018-01-24T09:00:22.000+01:00 -18.82384 -18.78090 -18.74694 -14.04835 -10.05897 -10.01690 -9.99080 -9.98999 -9.94550 -9.93391 -9.91924 -9.91189 -9.89276 -9.88924 -9.88512 -9.87506 -1.03288 -0.96103 -0.95215 -0.86547 -0.79870 -0.75049 -0.73800 -0.72424 -0.69752 -0.65426 -0.64884 -0.62152 -0.61816 -0.61295 -0.55827 -0.53481 -0.51746 -0.48662 -0.47795 -0.46990 -0.45133 -0.42972 -0.42500 -0.41940 -0.40945 -0.39893 -0.39652 -0.38973 -0.38263 -0.38157 -0.37268 -0.35622 -0.35417 -0.34513 -0.33955 -0.33683 -0.33497 -0.33085 -0.32172 -0.30662 -0.30213 -0.29863 -0.29606 -0.29124 -0.28754 -0.28677 -0.27052 -0.26278 -0.25416 -0.25222 -0.24224 -0.21839 -0.21378 -0.10501 -0.09333 -0.02608 -0.01544 0.01771 0.02725 0.03476 0.05256 0.05792 0.06171 0.06739 0.07966 0.08143 0.09298 0.09374 0.09802 0.10257 0.11227 0.11935 0.12172 0.13041 0.13448 0.13627 0.14054 0.14296 0.14912 0.15055 0.15688 0.16297 0.16997 0.17956 0.18089 0.18293 0.18496 0.19145 0.20263 0.20780 0.20805 0.21136 0.21806 0.22075 0.22781 0.24201 0.25137 0.26334 0.27942 0.28117 0.29415 0.29966 0.30045 0.31493 0.32361 0.32606 0.33299 0.33788 0.34620 0.34963 0.35523 0.35939 0.36809 0.37028 0.37594 0.39155 0.40438 0.40944 0.41028 0.41523 0.42147 0.42484 0.44060 0.44082 0.44851 0.45736 0.46588 0.46898 0.47559 0.47979 0.48927 0.49617 0.50193 0.51220 0.52012 0.55087 0.56456 0.57205 0.58176 0.59929 0.61261 0.62468 0.65104 0.68405 0.68513 0.74482 0.75427 0.77616 0.78449 0.82930 0.84010 0.85027 0.86402 0.89762 0.91041 0.92637 0.94662 0.94963 0.97828 0.98325 0.99184 1.00297 1.01508 1.01765 1.04236 1.05159 1.06647 1.08364 1.10340 1.11771 1.13123 1.13907 1.15283 1.15974 1.16516 1.18246 1.20081 1.21615 1.25140 1.28418 1.31466 1.31756 1.35029 1.38065 1.39080 1.49500 1.54194 1.62406 1.69933 1.77632 7.08299 7.17825 22.36315 22.43540 22.48098 22.49196 22.54086 22.60657 22.61716 22.62833 22.63808 22.64250 22.66639 22.68527 31.52316 41.44802 41.53019 41.58685 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 36 37 38 39 Br Br O O O N 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 H H H H H H H H 0.044723 0.062539 -0.279960 -0.383070 -0.230199 -0.115001 -0.427739 -0.436356 -0.013486 -0.003417 0.340060 -0.714046 -0.684130 -0.708696 -0.713758 -0.604954 -0.549090 0.278783 0.228260 0.259017 0.238572 0.244579 0.195414 0.195244 0.228638 0.201216 0.220695 0.205381 0.237986 0.226460 0.231650 0.201595 0.220094 0.216363 0.200167 0.265296 0.363945 0.369789 0.387438 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 Br Br O O O N C C C C C C C C C C C C 0.044723 0.062539 -0.279960 0.004368 -0.230199 -0.115001 0.059538 0.046795 0.181928 0.191827 0.340060 -0.063497 -0.014304 -0.055357 -0.031933 -0.241009 -0.179301 0.278783 0.00000 1.38233857e+00 6.15166377e-01 -4.04851375e-01 2.07867841e+02 4.96166482e+00 1.71560131e+02 1.42879406e+00 4.31182577e+00 1.63978108e+02 -4.7997 -0.0006 -0.0006 -0.0006 4.3464 12.5354 29.2203 37.9292 40.4090 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1741 37.8208 40.2206 44.7765 61.9514 75.2117 90.0148 103.8248 107.4531 119.0218 142.9909 152.4951 165.9092 192.2486 203.9356 225.0467 235.7558 240.7072 269.3558 291.7468 294.2737 310.8848 326.5668 337.6739 367.9572 377.7090 393.3503 437.8723 470.5148 486.9829 523.0385 544.2431 578.9462 620.9117 646.1813 662.3079 706.5251 737.6768 757.6442 774.9907 821.9123 873.9765 878.8869 892.7988 917.0821 918.9905 947.6536 957.1808 964.0235 965.9853 989.4383 1045.1027 1063.7792 1100.4091 1106.3581 1119.3725 1128.0996 1134.1275 1163.4279 1177.7568 1192.7930 1204.4668 1211.4758 1248.1758 1274.8279 1296.2159 1303.9932 1310.4394 1322.2246 1337.3930 1353.4298 1356.2171 1368.6187 1377.8547 1381.2315 1397.6767 1402.3146 1410.2346 1447.2058 1458.5295 1473.1042 1476.2485 1479.6237 1482.4539 1487.0350 1492.4813 1496.8782 1502.6752 1558.0238 1640.4514 2952.5043 2953.0069 2967.1796 2969.1177 2973.7478 2980.7110 3013.9070 3024.7999 3057.7450 3061.2421 3065.5848 3067.0838 3071.0475 3073.8669 3075.2855 3081.3496 3090.7765 3095.4906 3129.0953 3146.8535 3523.7390 5.1732 3.1953 4.0924 5.9039 5.0808 6.9811 7.0005 4.9686 6.9891 5.2628 8.1501 7.3970 3.6998 5.2141 4.4056 9.6233 1.1329 3.8129 3.7482 1.0851 1.0506 2.6285 1.8236 1.6287 2.0364 2.1851 2.3370 1.6723 5.1479 2.9866 3.7745 3.1581 2.9321 2.5790 3.2018 3.1003 5.7754 5.8115 3.9172 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