Gaussian 09 GINC-KIMIK2063 CBGUSER 000035552 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 517.1949 0 1 AuxInfo=1/0/N:23,17,18,19,20,24,21,22,7,8,9,1,2,3,4,5,6,16,15,12,13,14,10,11/E:(2,3)(4,5)(7,8)(9,10,11)(12,13,14,15,16,17)(18,19)(20,21)(23,24)/CRV:1.3,4.3,5.3,18.2,19.2,22.2/rA:30ClClClClClClClClClOONNN2N2N2CCC3C3CCC3CHHHHHH/rB:;;;;;;;;;;;;;;;s10s12;s11s13;s12s14s16;s13s14s15;s1s2s3s17;s4s5s6s18;s15s16;s7s8s9s23;s17;s18;s12;s13;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20446.inp" -scrdir="/scratch/" chk=000035552.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035552 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 35 35 35 35 35 35 35 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 3 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 23 21 21 21 22 22 22 24 24 24 17 29 18 30 17 19 27 18 20 28 19 20 20 23 19 23 21 25 22 26 24 1.7935 1.7967 1.7956 1.7934 1.7968 1.7956 1.8107 1.8085 1.8098 1.4278 0.9724 1.4279 0.9724 1.456 1.3859 1.0141 1.4414 1.4118 1.014 1.3547 1.3427 1.3429 1.3427 1.3546 1.3427 1.5439 1.0972 1.544 1.0972 1.4909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 17 17 19 18 18 20 19 20 19 10 10 10 12 12 21 11 11 11 13 13 22 12 12 14 13 13 14 1 1 1 2 2 3 4 4 4 5 5 6 15 15 16 7 7 7 8 8 9 10 11 12 12 12 13 13 13 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 29 30 19 27 27 20 28 28 20 23 23 12 21 25 21 25 25 13 22 26 22 26 26 14 16 16 14 15 15 2 3 17 3 17 17 5 6 18 6 18 18 16 24 24 8 9 23 9 23 23 106.7655 106.7668 124.8076 118.2809 116.303 123.9641 119.3707 115.9438 114.3502 113.365 114.3524 110.3059 109.7314 107.1689 110.888 110.0065 108.6522 110.5813 109.7367 107.2225 110.0619 110.5771 108.5972 117.6741 117.66 124.6658 116.6863 116.6816 126.6321 108.2813 108.6291 111.5064 107.7368 110.0587 110.5195 108.2793 108.634 111.5047 107.737 110.0562 110.5207 126.6345 116.6773 116.6882 105.5643 107.8744 110.8296 105.7806 115.7375 110.6145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 30 30 30 19 19 19 27 27 27 17 17 27 27 20 20 20 28 28 28 18 18 28 28 20 20 19 19 23 23 20 20 23 23 19 19 10 10 10 12 12 12 25 25 25 11 11 11 13 13 13 26 26 26 15 15 15 16 16 16 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 17 17 17 18 18 18 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 20 20 20 20 19 19 20 20 20 20 23 23 19 19 23 23 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 12 21 25 13 22 26 10 21 25 10 21 25 14 16 14 16 11 22 26 11 22 26 14 15 14 15 12 16 13 15 13 14 16 24 12 14 15 24 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 7 8 9 7 8 9 -54.2675 68.185 -174.0121 -53.6045 67.9974 -174.2319 -78.3455 159.8842 39.6687 92.3586 -29.4118 -149.6272 173.2515 -6.8321 2.3819 -177.7017 -78.8662 159.724 39.7404 90.995 -30.4148 -150.3984 173.0722 -6.8397 2.8949 -177.017 179.9241 0.014 -179.9192 -0.0172 179.9161 0.0142 -0.0077 -179.9195 -179.9187 -0.0087 0.0054 179.9172 -62.1044 58.0813 176.9594 60.0018 -179.8126 -60.9345 -178.9801 -58.7944 60.0837 -61.9088 58.2716 177.1491 60.0038 -179.8157 -60.9383 -178.8204 -58.6399 60.2376 -120.0767 0.0629 120.3211 60.0025 -179.8579 -59.5997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 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= 18528 NPrTT= 86418 LenC2= 12939 LenP2D= 36358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.13D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00573 0.00808 0.00847 0.00894 0.01114 0.01298 0.01313 0.01350 0.01601 0.01648 0.01921 0.02223 0.02357 0.02443 0.02458 0.04776 0.04924 0.05484 0.05662 0.06139 0.07919 0.07985 0.08432 0.08734 0.08826 0.08965 0.11034 0.11768 0.15889 0.16017 0.16074 0.16466 0.17380 0.17871 0.19154 0.20242 0.20716 0.21951 0.22163 0.22767 0.23911 0.24988 0.25000 0.25000 0.25000 0.25000 0.25005 0.25011 0.25020 0.25061 0.25219 0.25311 0.25408 0.25485 0.25718 0.25978 0.26133 0.26381 0.26565 0.26693 0.27377 0.28153 0.29768 0.31767 0.33422 0.33990 0.34553 0.37939 0.39820 0.41420 0.42046 0.44598 0.45306 0.45414 0.48457 0.50387 0.51276 0.52885 0.52939 0.54293 0.55521 0.56313 0.56489 RFO step: Lambda=-1.93892954D-07. 1 2 3 0.00161810 0.00000125 0.00000000 0.00000084 0.00000029 0.00000029 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 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 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 3.59479 3.47643 3.49718 3.59365 3.47666 3.49751 3.52319 3.48270 3.52655 2.73946 1.88007 2.73925 1.88005 2.74316 2.59972 1.93456 2.74390 2.59962 1.93479 2.58932 2.58001 2.60911 2.55337 2.59619 2.56383 2.94851 2.08206 2.94826 2.08196 2.90316 1.91912 1.91961 2.14688 2.09864 2.03553 2.14675 2.09850 2.03571 1.99588 1.99527 1.99793 1.98644 1.93302 1.82668 1.92568 1.88499 1.90240 1.98616 1.93337 1.82672 1.92604 1.88441 1.90247 2.03336 2.06419 2.18561 2.04103 2.05517 2.18696 1.89435 1.89824 1.88939 1.91275 1.93449 1.93370 1.89467 1.89853 1.88990 1.91256 1.93396 1.93333 2.20471 2.06282 2.01565 1.89944 1.90053 1.90046 1.89834 1.96630 1.89785 -1.15079 1.03069 3.07837 -1.15201 1.03001 3.07796 -1.75311 2.34469 0.26697 1.31591 -0.86948 -2.94719 3.05982 -0.08953 -0.01165 3.12219 -1.75226 2.34499 0.26732 1.31512 -0.87082 -2.94848 3.05906 -0.09093 -0.01081 3.12238 3.13664 0.00341 3.13539 0.00291 -3.13806 -0.00565 0.00248 -3.13761 -3.13920 -0.00611 0.00291 -3.14015 -1.12553 0.95020 3.07763 1.08991 -3.11754 -0.99011 -3.12618 -1.05044 1.07698 -1.12433 0.95181 3.07837 1.09129 -3.11576 -0.98920 -3.12525 -1.04912 1.07745 -2.11555 -0.00664 2.09909 1.02739 3.13630 -1.04116 0.00003 0.00008 0.00005 0.00004 0.00007 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00006 -0.00002 0.00000 -0.00001 0.00002 0.00005 -0.00005 0.00002 0.00000 -0.00008 0.00001 -0.00010 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00005 -0.00004 0.00005 0.00000 -0.00004 -0.00003 0.00005 -0.00003 0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00004 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00017 0.00016 -0.00002 0.00015 0.00014 0.00005 0.00003 0.00007 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00004 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00011 0.00000 -0.00001 -0.00006 0.00005 -0.00001 -0.00009 0.00005 0.00003 -0.00008 -0.00001 -0.00003 0.00001 0.00002 -0.00006 0.00006 0.00003 -0.00007 0.00001 0.00004 -0.00009 0.00006 0.00004 -0.00007 0.00003 -0.00010 0.00007 0.00004 -0.00008 0.00004 -0.00008 0.00001 0.00007 -0.00005 0.00002 0.00004 -0.00007 0.00000 0.00007 -0.00004 0.00000 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00029 0.00039 0.00028 0.00012 0.00025 0.00013 0.00081 0.00073 0.00076 0.00056 0.00048 0.00051 -0.00050 0.00014 -0.00026 0.00038 0.00076 0.00065 0.00068 0.00059 0.00048 0.00051 -0.00033 0.00025 -0.00016 0.00041 0.00053 -0.00016 0.00052 -0.00011 -0.00038 0.00025 -0.00016 -0.00009 -0.00046 0.00024 -0.00006 -0.00013 0.00019 0.00015 0.00012 0.00026 0.00021 0.00019 0.00030 0.00025 0.00022 0.00012 0.00007 0.00005 0.00021 0.00016 0.00014 0.00025 0.00020 0.00018 -0.00007 -0.00007 -0.00008 -0.00001 0.00000 -0.00002 0.00012 0.00034 0.00013 0.00019 0.00032 0.00006 -0.00002 -0.00006 0.00012 0.00000 -0.00006 -0.00003 -0.00004 0.00002 0.00006 0.00001 0.00013 -0.00001 0.00000 -0.00001 0.00006 0.00009 -0.00008 0.00006 0.00001 -0.00033 0.00004 -0.00038 0.00003 0.00012 -0.00006 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00011 0.00009 0.00001 0.00000 -0.00011 0.00000 0.00005 0.00013 -0.00009 -0.00008 0.00000 -0.00007 0.00013 0.00013 -0.00009 -0.00013 0.00004 -0.00002 -0.00005 0.00006 0.00001 0.00007 -0.00008 -0.00006 -0.00006 0.00018 -0.00018 0.00014 -0.00001 -0.00010 -0.00006 0.00019 -0.00014 0.00009 0.00002 0.00011 -0.00008 -0.00003 0.00001 0.00002 0.00006 0.00001 -0.00003 -0.00006 -0.00013 -0.00022 -0.00012 -0.00097 -0.00104 -0.00086 0.00029 0.00030 0.00040 0.00021 0.00022 0.00032 0.00068 -0.00051 0.00076 -0.00044 0.00033 0.00027 0.00036 0.00008 0.00002 0.00011 -0.00063 0.00019 -0.00038 0.00044 -0.00090 0.00040 0.00067 -0.00022 -0.00087 0.00003 0.00002 -0.00043 0.00095 -0.00036 0.00013 0.00057 0.00023 0.00034 0.00020 0.00020 0.00031 0.00016 0.00004 0.00016 0.00001 0.00029 0.00034 0.00024 0.00023 0.00029 0.00019 0.00004 0.00010 0.00000 -0.00049 -0.00046 -0.00051 -0.00090 -0.00086 -0.00091 0.00009 0.00051 0.00028 0.00018 0.00048 0.00020 0.00002 -0.00003 0.00019 0.00000 -0.00006 -0.00003 -0.00004 0.00008 0.00006 0.00001 0.00020 -0.00008 0.00000 -0.00001 0.00010 0.00012 -0.00011 0.00008 0.00000 -0.00035 0.00005 -0.00041 0.00005 0.00023 -0.00005 0.00000 -0.00005 0.00002 0.00000 -0.00009 -0.00006 0.00012 -0.00007 -0.00001 -0.00014 0.00000 0.00007 0.00007 -0.00003 -0.00005 -0.00007 -0.00005 0.00018 0.00003 -0.00003 -0.00009 -0.00004 0.00001 -0.00014 0.00013 0.00005 -0.00001 -0.00004 -0.00014 -0.00005 0.00025 -0.00024 0.00015 0.00003 -0.00017 -0.00007 0.00026 -0.00017 0.00009 0.00006 0.00012 -0.00007 -0.00005 0.00000 0.00001 0.00008 -0.00001 -0.00002 -0.00006 0.00015 0.00017 0.00016 -0.00085 -0.00079 -0.00073 0.00110 0.00103 0.00116 0.00077 0.00070 0.00083 0.00018 -0.00038 0.00050 -0.00006 0.00109 0.00092 0.00104 0.00067 0.00050 0.00062 -0.00096 0.00044 -0.00054 0.00085 -0.00037 0.00024 0.00119 -0.00032 -0.00124 0.00028 -0.00014 -0.00052 0.00049 -0.00012 0.00007 0.00044 0.00042 0.00049 0.00031 0.00046 0.00053 0.00035 0.00034 0.00041 0.00023 0.00041 0.00041 0.00029 0.00044 0.00045 0.00033 0.00029 0.00030 0.00018 -0.00056 -0.00052 -0.00059 -0.00090 -0.00086 -0.00093 3.59487 3.47694 3.49747 3.59382 3.47713 3.49772 3.52321 3.48267 3.52674 2.73946 1.88001 2.73921 1.88001 2.74324 2.59978 1.93457 2.74410 2.59953 1.93480 2.58931 2.58012 2.60923 2.55326 2.59627 2.56383 2.94816 2.08211 2.94784 2.08201 2.90339 1.91907 1.91961 2.14684 2.09867 2.03553 2.14665 2.09844 2.03583 1.99581 1.99526 1.99779 1.98644 1.93309 1.82675 1.92565 1.88494 1.90233 1.98611 1.93355 1.82675 1.92601 1.88432 1.90244 2.03337 2.06405 2.18574 2.04108 2.05516 2.18692 1.89420 1.89819 1.88964 1.91251 1.93464 1.93373 1.89450 1.89847 1.89016 1.91239 1.93404 1.93339 2.20484 2.06275 2.01560 1.89944 1.90055 1.90055 1.89834 1.96628 1.89779 -1.15064 1.03086 3.07853 -1.15286 1.02922 3.07724 -1.75201 2.34572 0.26813 1.31669 -0.86878 -2.94636 3.06000 -0.08991 -0.01115 3.12213 -1.75117 2.34591 0.26836 1.31579 -0.87031 -2.94786 3.05811 -0.09050 -0.01135 3.12323 3.13627 0.00365 3.13658 0.00259 -3.13930 -0.00537 0.00234 -3.13813 -3.13871 -0.00623 0.00298 -3.13971 -1.12511 0.95070 3.07794 1.09037 -3.11701 -0.98976 -3.12584 -1.05004 1.07721 -1.12392 0.95222 3.07867 1.09173 -3.11531 -0.98887 -3.12496 -1.04882 1.07763 -2.11611 -0.00716 2.09850 1.02649 3.13543 -1.04209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000024 0.006002 0.001618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.112072e-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 1 2 3 4 5 6 7 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 23 21 21 21 22 22 22 24 24 24 17 29 18 30 17 19 27 18 20 28 19 20 20 23 19 23 21 25 22 26 24 1.9023 1.8396 1.8506 1.9017 1.8398 1.8508 1.8644 1.843 1.8662 1.4497 0.9949 1.4495 0.9949 1.4516 1.3757 1.0237 1.452 1.3757 1.0238 1.3702 1.3653 1.3807 1.3512 1.3738 1.3567 1.5603 1.1018 1.5602 1.1017 1.5363 -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 = 0.0|-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 = -0.0001|-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 17 18 17 17 19 18 18 20 19 20 19 10 10 10 12 12 21 11 11 11 13 13 22 12 12 14 13 13 14 1 1 1 2 2 3 4 4 4 5 5 6 15 15 16 7 7 7 8 8 9 10 11 12 12 12 13 13 13 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 29 30 19 27 27 20 28 28 20 23 23 12 21 25 21 25 25 13 22 26 22 26 26 14 16 16 14 15 15 2 3 17 3 17 17 5 6 18 6 18 18 16 24 24 8 9 23 9 23 23 109.9574 109.9856 123.0074 120.2433 116.6271 122.9995 120.2351 116.6375 114.3553 114.3205 114.4728 113.8146 110.7538 104.6612 110.3334 108.0018 108.9996 113.7986 110.774 104.6631 110.354 107.9689 109.0036 116.5029 118.2694 125.226 116.9421 117.7526 125.3033 108.5381 108.7611 108.2541 109.5926 110.838 110.7929 108.5567 108.778 108.2835 109.5817 110.8075 110.7717 126.3208 118.1908 115.4884 108.8299 108.8925 108.8884 108.767 112.6609 108.7389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 29 29 29 30 30 30 19 19 19 27 27 27 17 17 27 27 20 20 20 28 28 28 18 18 28 28 20 20 19 19 23 23 20 20 23 23 19 19 10 10 10 12 12 12 25 25 25 11 11 11 13 13 13 26 26 26 15 15 15 16 16 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 17 17 17 18 18 18 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 20 20 20 20 19 19 20 20 20 20 23 23 19 19 23 23 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 12 21 25 13 22 26 10 21 25 10 21 25 14 16 14 16 11 22 26 11 22 26 14 15 14 15 12 16 13 15 13 14 16 24 12 14 15 24 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 7 8 9 7 8 -65.9353 59.0542 176.3774 -66.0054 59.0155 176.3544 -100.4457 134.3406 15.2962 75.3963 -49.8173 -168.8617 175.3148 -5.1298 -0.6673 178.8881 -100.3973 134.3578 15.3166 75.3507 -49.8941 -168.9353 175.2714 -5.2101 -0.6191 178.8993 179.716 0.1953 179.6447 0.1669 -179.7975 -0.3235 0.1423 -179.7716 -179.8631 -0.3501 0.1667 -179.9174 -64.4882 54.4427 176.3352 62.4475 -178.6216 -56.7292 -179.1169 -60.186 61.7064 -64.4193 54.5345 176.3778 62.5262 -178.5201 -56.6768 -179.0638 -60.1101 61.7332 -121.2119 -0.3803 120.2692 58.865 179.6966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 517.1949 AuxInfo=1/0/N:23,17,18,19,20,24,21,22,7,8,9,1,2,3,4,5,6,16,15,12,13,14,10,11/E:(2,3)(4,5)(7,8)(9,10,11)(12,13,14,15,16,17)(18,19)(20,21)(23,24)/CRV:1.3,4.3,5.3,18.2,19.2,22.2/rA:30ClClClClClClClClClOONNN2N2N2CCC3C3CCC3CHHHHHH/rB:;;;;;;;;;;;;;;;s10s12;s11s13;s12s14s16;s13s14s15;s1s2s3s17;s4s5s6s18;s15s16;s7s8s9s23;s17;s18;s12;s13;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909718 0.000000 2.915199 2.901449 0.000000 9.613245 11.386583 9.502640 0.000000 11.387466 12.727912 11.170150 2.909704 0.000000 9.497885 11.163283 9.959408 2.915202 2.901437 0.000000 7.806200 7.218698 7.492248 8.926976 8.482382 7.645777 0.000000 9.369817 9.168512 8.575307 7.500804 6.493136 6.621577 2.882105 0.000000 7.977480 7.117954 6.590994 8.759473 8.558746 8.422338 2.926702 2.885577 0.000000 3.113382 3.039344 4.024893 9.342881 10.353344 8.569262 4.927143 6.998376 5.741816 0.000000 9.346490 10.356410 8.577144 3.111335 3.041610 4.025096 6.790816 4.825640 6.103771 8.369324 0.000000 3.125120 4.058246 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4.346984 3.161398 5.264380 1.385927 3.557487 1.354688 2.707041 1.354580 2.518824 4.782673 0.000000 6.472264 7.501496 6.180290 4.493544 5.236129 4.207897 4.760624 4.250043 4.756117 5.261045 3.165093 3.538118 1.411794 1.342706 1.342860 2.680995 4.783320 2.518821 2.266713 0.000000 1.793474 1.796743 1.795649 9.659198 11.156653 9.592808 6.701313 8.281499 6.513856 2.431238 8.817390 2.471160 7.125978 4.788295 6.429226 4.298504 1.543926 8.455623 3.779520 5.987702 0.000000 9.659114 11.155063 9.597548 1.793443 1.796800 1.795574 7.638439 6.103484 7.786272 8.813447 2.431429 7.102840 2.447086 4.764419 4.271214 6.402440 8.452968 1.543969 5.982552 3.778424 9.535529 0.000000 6.611977 6.743179 5.993912 6.589410 6.715223 5.963991 2.724172 2.799170 2.719987 4.532544 4.512370 3.537988 3.537930 2.681009 1.342710 1.342744 4.189355 4.163379 2.266683 2.244169 5.629420 5.602131 0.000000 7.710703 7.364805 6.930496 7.688172 7.335627 6.902498 1.810653 1.808529 1.809833 5.282120 5.260964 4.758170 4.758067 4.171916 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74386 1.22398 0.97479 1.01074 1.09130 0.90720 1.80284 1.78693 1.79791 0.22686 0.22852 0.22736 0.92951 0.72306 0.86562 0.92368 0.58794 0.79798 0.74387 1.22396 0.97502 1.01039 1.09739 0.89869 1.78478 1.79904 1.80340 0.22881 0.22722 0.22675 0.69488 0.88082 0.93787 0.54385 0.81843 0.90258 0.74387 1.22397 0.97476 1.01103 1.09325 0.89999 1.80320 1.80239 1.78185 0.22683 0.22692 0.22911 0.93432 0.92380 0.65689 0.91681 0.90829 0.46265 0.74386 1.22398 0.97478 1.01075 1.09104 0.90709 1.80285 1.78694 1.79792 0.22686 0.22852 0.22737 0.92952 0.72312 0.86568 0.92376 0.58885 0.79886 0.74387 1.22396 0.97500 1.01039 1.09702 0.89857 1.78481 1.79908 1.80338 0.22882 0.22723 0.22677 0.69514 0.88109 0.93746 0.54472 0.82050 0.90365 0.74386 1.22397 0.97475 1.01105 1.09303 0.89966 1.80321 1.80238 1.78188 0.22685 0.22693 0.22912 0.93431 0.92354 0.65713 0.91686 0.90924 0.46353 0.74387 1.22397 0.97485 1.01088 1.09477 0.90665 1.79926 1.80014 1.78783 0.22737 0.22733 0.22861 0.88163 0.89274 0.73291 0.83730 0.88226 0.59122 0.74387 1.22396 0.97501 1.01027 1.09788 0.89588 1.78521 1.79850 1.80347 0.22892 0.22733 0.22700 0.69842 0.87355 0.93561 0.52963 0.84393 0.93275 0.74387 1.22397 0.97482 1.01089 1.09412 0.90681 1.79812 1.80025 1.78891 0.22753 0.22733 0.22849 0.86636 0.89394 0.74710 0.81671 0.88623 0.61468 1.13234 0.85941 0.95186 0.89789 1.34413 1.14185 0.96808 0.50888 0.32200 0.20956 1.13234 0.85941 0.95143 0.89759 1.34417 1.14131 0.96942 0.51007 0.32107 0.21121 1.15909 0.83118 0.82138 0.70138 0.94215 0.99330 1.20150 0.05771 0.14273 0.47115 1.15910 0.83118 0.82079 0.70550 0.93854 0.98907 1.20339 0.06018 0.14369 0.47609 1.15959 0.83045 0.87734 0.71340 0.91534 1.14089 0.92779 -0.10723 0.30771 0.30727 1.15966 0.83030 0.88878 0.71817 1.09751 0.97469 0.89850 0.17859 -0.02260 0.28889 1.15963 0.83036 0.88397 0.71909 1.09519 0.97222 0.90712 0.16958 -0.03280 0.28672 1.17444 0.81413 0.74893 0.46805 0.79316 0.94606 0.79842 -0.02181 0.20298 0.06824 1.17443 0.81413 0.74898 0.46542 0.79896 0.94704 0.79807 -0.02345 0.20406 0.07018 1.17435 0.81427 0.78517 0.20746 0.88070 0.89105 0.78977 0.02417 0.18982 0.17010 1.17435 0.81424 0.78429 0.21353 0.87813 0.89304 0.78971 0.02670 0.20359 0.17047 1.17466 0.81362 0.70555 1.02220 0.86431 0.81628 0.79626 0.22114 0.20755 0.22228 1.17466 0.81361 0.70591 1.02240 0.86345 0.81635 0.79553 0.22204 0.20763 0.22162 1.17435 0.81412 0.78191 0.22077 0.88907 0.90849 0.77705 0.18557 -0.29839 0.21316 1.17461 0.81363 0.69142 1.18600 0.78793 0.90586 0.78848 0.20204 0.21687 0.15752 0.50606 0.16736 0.50626 0.16760 0.48939 0.17459 0.48962 0.17653 0.49431 0.16167 0.49453 0.16282 -0.3281 5.2297 -0.0289 5.2401 -210.0389 -204.3762 -197.7535 -0.6868 0.6167 0.1460 -5.9827 -0.3200 6.3027 -0.6868 0.6167 0.1460 -5.3092 51.8154 -0.5203 0.5847 13.1818 -0.0635 -2.9993 18.9058 -0.1832 35.1249 -17667.9646 -6034.2346 -1291.2608 -20.5415 241.4938 -7.5289 2.2243 263.4553 2.5096 -3888.7000 -3128.3949 -1193.7075 -0.4742 125.2804 12.0885 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 0 517.1949 AuxInfo=1/0/N:23,17,18,19,20,24,21,22,7,8,9,1,2,3,4,5,6,16,15,12,13,14,10,11/E:(2,3)(4,5)(7,8)(9,10,11)(12,13,14,15,16,17)(18,19)(20,21)(23,24)/CRV:1.3,4.3,5.3,18.2,19.2,22.2/rA:30ClClClClClClClClClOONNN2N2N2CCC3C3CCC3CHHHHHH/rB:;;;;;;;;;;;;;;;s10s12;s11s13;s12s14s16;s13s14s15;s1s2s3s17;s4s5s6s18;s15s16;s7s8s9s23;s17;s18;s12;s13;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.037798 0.000000 3.050900 3.015360 0.000000 9.788915 11.527156 9.582353 0.000000 11.519043 12.624549 10.794623 3.037754 0.000000 9.574128 10.795748 9.490766 3.050870 3.015399 0.000000 7.946160 7.007394 6.876880 8.847398 8.222741 6.797015 0.000000 9.409816 8.947203 7.804887 7.503509 6.198076 5.894715 3.015044 0.000000 7.736335 6.642147 5.591923 9.024636 8.517268 7.883174 3.035077 3.015311 0.000000 3.181153 3.086604 4.119453 9.422717 10.480401 8.238210 5.325706 7.456302 6.099317 0.000000 9.413861 10.481630 8.237555 3.180804 3.087188 4.119388 7.280988 5.264352 6.641295 8.889837 0.000000 3.149607 4.108717 3.109592 7.443186 8.675884 6.808936 5.220381 6.371803 5.226078 2.430656 6.723070 0.000000 7.434685 8.678630 6.810302 3.151299 4.108920 3.109091 6.016396 5.015812 6.004755 6.725258 2.430667 4.670526 0.000000 5.194199 6.380957 4.752164 5.202284 6.380782 4.753023 5.167017 5.279021 5.162622 4.490625 4.489790 2.335040 2.336319 0.000000 7.219801 7.609408 6.079105 5.349339 5.247027 4.230948 3.798069 2.929367 3.789314 5.798587 3.635138 4.106643 2.359573 2.439058 0.000000 5.352604 5.259652 4.237334 7.219871 7.597956 6.072516 3.129840 4.070328 3.135688 3.643266 5.790712 2.360152 4.104041 2.436500 2.416192 0.000000 2.812927 2.803737 2.812365 8.853631 9.916527 7.993740 5.144291 6.832699 5.216333 1.449660 7.988729 1.451617 6.003934 3.698349 5.051205 2.819255 0.000000 8.844795 9.918123 7.993450 2.812826 2.803221 2.812054 6.396814 4.753438 6.333031 7.989090 1.449546 6.001792 1.452008 3.697981 2.811577 5.043891 7.266893 0.000000 4.506511 5.180402 3.880254 6.537142 7.454003 5.752642 4.375534 5.107615 4.379596 3.377652 5.547266 1.375712 3.555952 1.370210 2.730959 1.373844 2.485056 4.783080 0.000000 6.525866 7.455284 5.751135 4.508346 5.179840 3.880030 4.858842 4.304641 4.848165 5.547262 3.377149 3.551501 1.375657 1.365284 1.380680 2.728392 4.782607 2.485262 2.298788 0.000000 1.902279 1.839649 1.850629 9.779359 11.051483 9.279543 6.487667 8.030407 6.039409 2.477703 8.854249 2.473001 7.017778 4.714614 6.242822 4.080368 1.560285 8.313551 3.654596 5.878572 0.000000 9.772673 11.054135 9.281062 1.901676 1.839767 1.850805 7.343413 5.813878 7.711127 8.856353 2.477800 7.018160 2.473513 4.716713 4.072645 6.236412 8.315352 1.560151 5.881567 3.655042 9.429388 0.000000 6.638459 6.572444 5.354248 6.631519 6.552925 5.342417 2.773194 2.817515 2.772155 4.919663 4.906025 3.560900 3.555384 2.728677 1.351185 1.356718 4.173409 4.160348 2.296177 2.295343 5.406680 5.393570 0.000000 7.737538 7.118096 6.191629 7.772925 7.156894 6.224854 1.864393 1.842966 1.866170 5.719554 5.756220 4.808564 4.838493 4.264667 2.479345 2.448416 5.079219 5.116523 3.694193 3.717874 6.274761 6.312394 1.536289 0.000000 3.799577 2.980376 3.000895 9.095444 9.830908 8.063487 4.310433 6.094259 4.255122 2.030750 7.899623 2.075973 6.082409 3.917642 4.723170 2.322106 1.101779 7.209293 2.560515 4.758855 2.183516 8.351124 3.636146 4.279057 0.000000 9.083719 9.829714 8.059458 3.799295 2.979042 3.000741 5.591820 3.732002 5.630370 7.896246 2.030642 6.075535 2.075851 3.913522 2.309971 4.711224 7.205208 1.101728 4.753476 2.560147 8.345791 2.183413 3.617884 4.318696 6.992291 0.000000 2.761600 4.499965 3.361075 7.196887 8.773222 6.859877 6.161462 7.157651 6.157430 2.909510 6.818778 1.023724 4.711730 2.465705 4.652479 3.269865 2.156890 6.127397 2.050118 3.819146 2.747743 7.033145 4.345048 5.697668 3.004043 6.376131 0.000000 7.191158 8.778193 6.864395 2.764379 4.501203 3.361419 6.825333 6.022480 6.820900 6.824682 2.909178 4.716882 1.023848 2.471827 3.271860 4.654240 6.133477 2.157262 3.829621 2.050281 7.035995 2.748853 4.343768 5.724705 6.386509 3.004105 4.534183 0.000000 2.701720 3.363126 4.398419 9.461798 10.774083 8.425500 6.214989 8.245486 6.994706 0.994890 9.216672 2.695868 6.967579 4.735140 6.354292 4.360303 2.018877 8.304068 3.818725 5.907827 2.661884 9.075259 5.621583 6.556863 2.877020 8.327676 2.817408 6.923484 0.000000 9.456105 10.777999 8.428420 2.701705 3.364236 4.398596 8.097083 6.223013 7.427804 9.220005 0.994879 6.969624 2.696655 4.737618 4.354897 6.350023 8.307321 2.019098 5.912442 3.819073 9.076537 2.662170 5.611500 6.592310 8.334432 2.877110 6.921867 2.817806 9.453046 0.000000 0.1680283 0.0620564 0.0509139 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= 290 290 290 290 290 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 18528 NPrTT= 86418 LenC2= 12973 LenP2D= 36327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.24D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 291 291 291 291 291 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -4871.08805106655 -4869.85665434376 1.231396722789 -4871.33133820270 -1.474683858934 -4871.36515272203 -0.033814519338 -4871.47256489646 -0.107412174422 -4871.47708796576 -0.004523069309 -4871.48076193014 -0.003673964378 -4871.48098705819 -0.000225128044 -4871.48102334441 -0.000036286219 -4871.48102685058 -0.000003506178 -4871.48155188396 -0.000525033378 -4871.48155309877 -0.000001214808 -4871.48155205209 0.000001046683 -4871.48155512591 -0.000003073823 -4871.48155522288 -0.000000096969 -4871.48155522461 -0.000000001730 -4871.48155522476 -0.000000000153 -4871.48155522485 -0.000000000084 -4871.48155522494 -0.000000000095 -4871.48155522 19 4.858375056995e+03 -1.886430760477e+04 5.475974759584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337426 IEndB= 337426 NGot= 402653184 MDV= 402437699 LenX= 402437699 LenY= 402332282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29074790e-01 2.05753306e+00 -1.13740451e-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 17 17 17 17 17 17 17 17 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.004203996 0.030527298 -0.020658970 -0.020415976 -0.014625921 -0.005680944 0.007456307 0.004253233 0.029917889 -0.003970257 0.030717420 0.020654625 0.020964476 -0.014437299 0.005627298 -0.007265000 0.004255908 -0.030042478 -0.015369760 -0.002259716 -0.023635772 0.024936430 0.000027904 0.001113510 -0.016735693 -0.002710481 0.023113761 -0.007295023 -0.021970797 -0.002511259 0.008193840 -0.022935258 0.003924513 0.007276275 -0.000250840 0.006270338 -0.028139811 -0.008405991 -0.007642196 -0.007751182 0.018506373 -0.000252656 0.006702022 -0.017497991 -0.001705001 -0.011319649 -0.010626741 0.001313995 0.013059788 -0.001391448 0.001678141 -0.007275827 0.000132890 -0.002202089 -0.022160107 0.008756511 -0.000016132 0.045523497 0.030952308 0.001100942 0.003302710 -0.014435575 0.006689653 -0.001521140 -0.015419440 -0.006511534 0.006353956 0.000610151 0.000073733 0.001148372 -0.020103561 -0.000608106 0.000024087 -0.003854740 -0.001988539 -0.000305974 -0.003841029 0.002224811 0.003022067 0.009100858 0.000635392 -0.002483481 0.008813955 -0.000593070 0.001224806 0.014061234 -0.015983904 -0.001383749 0.014050788 0.015694049 0.045523497 0.013903029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -4871.51253014503 -4871.51258740668 -0.000057261646 -4871.51258273502 0.000004671661 -4871.51300105844 -0.000418323427 -4871.51300328528 -0.000002226841 -4871.51300329002 -0.000000004738 -4871.51300443155 -0.000001141523 -4871.51300445839 -0.000000026846 -4871.51300446057 -0.000000002179 -4871.51300446086 -0.000000000291 -4871.51300446081 0.000000000055 -4871.51300446083 -0.000000000025 -4871.51300446 12 4.856883733293e+03 -1.882879297720e+04 5.459346022673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337426 IEndB= 337426 NGot= 402653184 MDV= 402437699 LenX= 402437699 LenY= 402332282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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561.672488 561.711823 561.786131 561.811017 561.807968 561.853141 561.853554 561.853884 4.856883733293D+03 PT4993S Fri May 5 13:44:02 2017 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl O O N N N N N C C C C C C C C H H H H H H 0.149927 0.202265 0.180047 0.148253 0.198545 0.178692 0.156433 0.168795 0.149868 -0.336009 -0.338015 -0.321577 -0.327530 -0.072555 -0.012475 0.008918 0.007397 0.002184 0.073154 0.051947 -0.843857 -0.843192 0.333912 -0.924354 0.326578 0.326136 0.336013 0.333842 0.344015 0.342645 0.00000 -100.74409 -100.72683 -100.72597 -100.72574 -18.80529 -18.80435 -14.07150 -14.07013 -14.04072 -14.04025 -14.03790 -10.10263 -10.10185 -10.08895 -10.05359 -10.05248 -10.04692 -10.04607 -10.03286 -9.22902 -9.22823 -9.22449 -9.22372 -9.22353 -9.22276 -9.20555 -9.20456 -9.20432 -7.05495 -7.05416 -7.05119 -7.05042 -7.05042 -7.04965 -7.04124 -7.04082 -7.04046 -7.04004 -7.03623 -7.03588 -7.03546 -7.03521 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197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74387 1.22397 0.97490 1.01124 1.09115 0.91677 1.80253 1.78248 1.80149 0.22723 0.22950 0.22739 0.92139 0.65859 0.90737 0.94542 0.55002 0.92073 0.74388 1.22395 0.97512 1.01057 1.10016 0.90341 1.78554 1.79784 1.80303 0.22880 0.22750 0.22689 0.70312 0.86327 0.93166 0.58944 0.81422 0.91023 0.74388 1.22395 0.97501 1.01094 1.09789 0.90345 1.80187 1.80268 1.78187 0.22708 0.22706 0.22929 0.91544 0.92559 0.65425 0.90052 0.92185 0.51807 0.74387 1.22397 0.97490 1.01124 1.09123 0.91671 1.80254 1.78245 1.80150 0.22723 0.22950 0.22739 0.92163 0.65830 0.90753 0.94526 0.54911 0.92058 0.74388 1.22395 0.97512 1.01057 1.10016 0.90341 1.78548 1.79790 1.80303 0.22881 0.22750 0.22689 0.70240 0.86396 0.93167 0.58819 0.81536 0.91020 0.74388 1.22395 0.97501 1.01095 1.09789 0.90348 1.80186 1.80268 1.78188 0.22708 0.22706 0.22929 0.91538 0.92548 0.65439 0.90045 0.92170 0.51823 0.74388 1.22395 0.97498 1.01104 1.09675 0.91148 1.79975 1.80113 1.78548 0.22746 0.22741 0.22903 0.88642 0.90326 0.69977 0.86759 0.91283 0.58340 0.74388 1.22396 0.97509 1.01045 1.09982 0.90212 1.78391 1.79970 1.80289 0.22911 0.22731 0.22709 0.68027 0.88765 0.92764 0.54360 0.87234 0.92754 0.74388 1.22396 0.97497 1.01104 1.09624 0.91189 1.79544 1.80116 1.78979 0.22797 0.22743 0.22857 0.82962 0.90327 0.75605 0.78659 0.91567 0.66805 1.13239 0.85939 0.95279 0.90565 1.31850 1.10117 1.01267 0.49180 0.29444 0.28622 1.13239 0.85939 0.95277 0.90560 1.31884 1.10087 1.01274 0.49210 0.29404 0.28622 1.15909 0.83117 0.82229 0.70015 0.95131 0.99218 1.19226 0.06262 0.15079 0.44755 1.15909 0.83117 0.82270 0.69897 0.95159 0.99248 1.19086 0.06086 0.14988 0.44677 1.15966 0.83040 0.87955 0.73459 0.90327 1.12475 0.92844 -0.08322 0.31039 0.30905 1.15970 0.83032 0.88564 0.73580 1.08744 0.95370 0.90802 0.21624 -0.00199 0.30234 1.15967 0.83035 0.88333 0.73227 1.08131 0.95782 0.91646 0.19948 -0.01193 0.29834 1.17446 0.81412 0.74608 0.49708 0.79042 0.98960 0.74916 -0.00517 0.26680 0.02361 1.17446 0.81412 0.74617 0.49695 0.78978 0.99035 0.74911 -0.00548 0.26700 0.02371 1.17439 0.81426 0.78627 0.21100 0.87611 0.88394 0.78359 0.01050 0.17471 0.16877 1.17440 0.81425 0.78530 0.21976 0.87772 0.88084 0.78303 0.00681 0.19415 0.17000 1.17495 0.81357 0.72253 0.97479 0.82627 0.73971 0.79395 0.18605 0.19889 0.20831 1.17494 0.81357 0.72237 0.97510 0.82605 0.74020 0.79402 0.18608 0.19869 0.20824 1.17442 0.81417 0.78127 0.25115 0.87777 0.89189 0.77184 0.18388 -0.28908 0.21002 1.17481 0.81363 0.69752 1.15770 0.75950 0.87826 0.75514 0.18905 0.17362 0.16765 0.50032 0.16404 0.50021 0.16335 0.48262 0.17638 0.48258 0.17615 0.48119 0.17088 0.48111 0.17068 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl O O N N N N N C C C C C C C C H H H H H H 0.063957 0.161386 0.139314 0.065052 0.161514 0.139370 0.114381 0.135637 0.108419 -0.355017 -0.354962 -0.309428 -0.304361 -0.096891 -0.077198 -0.047106 -0.046145 -0.046151 0.116457 0.093735 -0.639011 -0.639263 0.332676 -0.766865 0.335635 0.336448 0.341005 0.341270 0.347927 0.348213 0.00000 7.02491892e-02 1.97261555e+00 -1.88310700e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1786 5.0139 -0.0048 5.0171 -205.4894 -200.5877 -202.3485 -0.4167 3.1078 0.0593 -2.6809 2.2208 0.4600 -0.4167 3.1078 0.0593 6.3874 121.6981 -1.2782 3.8179 37.7146 0.8601 -1.6574 39.3744 0.1492 40.8768 -17233.2239 -5574.2462 -1484.8076 -53.0099 496.0623 -48.9922 2.2197 355.0388 6.1566 -3695.2230 -3133.2595 -1141.8210 -3.8112 211.6734 -0.2231 0 -4871.5130045 3.815E-9 4.925E-5 -1.9931485,1.6511381,0.3420105,-0.3098006,2.3105465,0.0441057 C01[X(C8H6Cl9N5O2)] 0.0702492 1.9726155 -0.0018831 @ -0.000027970 0.000020754 0.000001330 -0.000079966 -0.000034099 0.000009367 0.000001999 -0.000007180 0.000046855 0.000021520 0.000049707 -0.000001949 0.000070219 -0.000015477 -0.000000496 0.000002188 0.000004907 -0.000035192 0.000005705 -0.000004696 0.000006817 -0.000016754 0.000009159 -0.000004823 -0.000010890 -0.000007856 0.000026449 -0.000006431 0.000031972 -0.000025807 -0.000030719 0.000028522 0.000011500 -0.000007485 -0.000008903 0.000004937 -0.000099243 0.000008043 0.000024960 -0.000042569 0.000013629 0.000014374 -0.000045298 -0.000084117 0.000032954 -0.000038126 -0.000043106 -0.000020240 -0.000082070 0.000038000 0.000043176 0.000160913 0.000032243 -0.000024415 0.000071267 0.000013192 0.000026977 0.000056187 0.000045647 -0.000107445 0.000150475 -0.000029539 -0.000123961 -0.000172696 -0.000043550 0.000103487 0.000049463 0.000105141 0.000037031 0.000042301 -0.000043724 -0.000047059 0.000008152 -0.000014554 0.000016704 -0.000005153 -0.000006528 -0.000014592 -0.000004040 0.000000903 0.000000382 0.000012827 0.000003518 -0.000001031 0.000011698 -0.000037663 0.000012513 0.000004496 -0.000024346 -0.000012802 517.1949 AuxInfo=1/0/N:23,17,18,19,20,24,21,22,7,8,9,1,2,3,4,5,6,16,15,12,13,14,10,11/E:(2,3)(4,5)(7,8)(9,10,11)(12,13,14,15,16,17)(18,19)(20,21)(23,24)/CRV:1.3,4.3,5.3,18.2,19.2,22.2/rA:30ClClClClClClClClClOONNN2N2N2CCC3C3CCC3CHHHHHH/rB:;;;;;;;;;;;;;;;s10s12;s11s13;s12s14s16;s13s14s15;s1s2s3s17;s4s5s6s18;s15s16;s7s8s9s23;s17;s18;s12;s13;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000035552 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H6Cl9N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 517.1949 0 1 AuxInfo=1/0/N:23,17,18,19,20,24,21,22,7,8,9,1,2,3,4,5,6,16,15,12,13,14,10,11/E:(2,3)(4,5)(7,8)(9,10,11)(12,13,14,15,16,17)(18,19)(20,21)(23,24)/CRV:1.3,4.3,5.3,18.2,19.2,22.2/rA:30ClClClClClClClClClOONNN2N2N2CCC3C3CCC3CHHHHHH/rB:;;;;;;;;;;;;;;;s10s12;s11s13;s12s14s16;s13s14s15;s1s2s3s17;s4s5s6s18;s15s16;s7s8s9s23;s17;s18;s12;s13;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15828.inp" -scrdir="/scratch/" chk=000035552-Freq.chk nprocshared=4 mem=3GB #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 000035552 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 35 35 35 35 35 35 35 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 3 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000186 0.000053 0.115694 0.028385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.700148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3641.0503401367 324 708 324 129 129 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 30 30 30 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 0 517.1949 AuxInfo=1/0/N:23,17,18,19,20,24,21,22,7,8,9,1,2,3,4,5,6,16,15,12,13,14,10,11/E:(2,3)(4,5)(7,8)(9,10,11)(12,13,14,15,16,17)(18,19)(20,21)(23,24)/CRV:1.3,4.3,5.3,18.2,19.2,22.2/rA:30ClClClClClClClClClOONNN2N2N2CCC3C3CCC3CHHHHHH/rB:;;;;;;;;;;;;;;;s10s12;s11s13;s12s14s16;s13s14s15;s1s2s3s17;s4s5s6s18;s15s16;s7s8s9s23;s17;s18;s12;s13;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.037798 0.000000 3.050899 3.015360 0.000000 9.788915 11.527156 9.582353 0.000000 11.519043 12.624549 10.794623 3.037754 0.000000 9.574128 10.795747 9.490766 3.050869 3.015399 0.000000 7.946161 7.007394 6.876880 8.847398 8.222741 6.797014 0.000000 9.409816 8.947203 7.804887 7.503508 6.198077 5.894715 3.015044 0.000000 7.736336 6.642148 5.591923 9.024636 8.517267 7.883173 3.035077 3.015310 0.000000 3.181154 3.086604 4.119453 9.422716 10.480401 8.238209 5.325707 7.456302 6.099317 0.000000 9.413861 10.481630 8.237555 3.180804 3.087188 4.119387 7.280988 5.264352 6.641295 8.889837 0.000000 3.149608 4.108717 3.109592 7.443186 8.675884 6.808935 5.220382 6.371802 5.226078 2.430657 6.723069 0.000000 7.434685 8.678630 6.810303 3.151299 4.108920 3.109090 6.016396 5.015812 6.004755 6.725258 2.430666 4.670526 0.000000 5.194199 6.380957 4.752164 5.202284 6.380782 4.753022 5.167018 5.279021 5.162622 4.490624 4.489790 2.335039 2.336320 0.000000 7.219801 7.609407 6.079105 5.349339 5.247027 4.230948 3.798069 2.929366 3.789313 5.798587 3.635138 4.106643 2.359573 2.439058 0.000000 5.352605 5.259652 4.237333 7.219871 7.597956 6.072516 3.129840 4.070328 3.135687 3.643266 5.790712 2.360152 4.104042 2.436500 2.416192 0.000000 2.812927 2.803737 2.812365 8.853632 9.916527 7.993740 5.144291 6.832698 5.216333 1.449660 7.988729 1.451618 6.003935 3.698349 5.051205 2.819255 0.000000 8.844795 9.918122 7.993450 2.812827 2.803222 2.812054 6.396814 4.753438 6.333030 7.989090 1.449546 6.001791 1.452007 3.697981 2.811577 5.043890 7.266893 0.000000 4.506511 5.180402 3.880254 6.537142 7.454002 5.752641 4.375534 5.107614 4.379596 3.377652 5.547266 1.375712 3.555952 1.370210 2.730958 1.373843 2.485056 4.783079 0.000000 6.525867 7.455284 5.751135 4.508346 5.179840 3.880030 4.858842 4.304640 4.848164 5.547261 3.377149 3.551501 1.375657 1.365284 1.380680 2.728392 4.782607 2.485261 2.298788 0.000000 1.902279 1.839648 1.850629 9.779359 11.051484 9.279543 6.487668 8.030407 6.039409 2.477704 8.854249 2.473002 7.017779 4.714614 6.242822 4.080368 1.560286 8.313551 3.654597 5.878572 0.000000 9.772674 11.054135 9.281062 1.901676 1.839766 1.850805 7.343413 5.813879 7.711127 8.856353 2.477800 7.018160 2.473512 4.716713 4.072645 6.236413 8.315352 1.560152 5.881567 3.655042 9.429389 0.000000 6.638459 6.572444 5.354247 6.631519 6.552925 5.342416 2.773195 2.817515 2.772155 4.919663 4.906024 3.560899 3.555383 2.728677 1.351184 1.356718 4.173408 4.160348 2.296176 2.295342 5.406680 5.393570 0.000000 7.737539 7.118096 6.191629 7.772925 7.156894 6.224854 1.864394 1.842965 1.866169 5.719555 5.756220 4.808564 4.838493 4.264667 2.479344 2.448416 5.079219 5.116523 3.694193 3.717875 6.274762 6.312394 1.536289 0.000000 3.799578 2.980376 3.000894 9.095444 9.830908 8.063487 4.310434 6.094259 4.255122 2.030750 7.899623 2.075973 6.082409 3.917642 4.723170 2.322106 1.101778 7.209292 2.560515 4.758854 2.183517 8.351124 3.636146 4.279057 0.000000 9.083719 9.829714 8.059457 3.799295 2.979042 3.000741 5.591820 3.732002 5.630369 7.896245 2.030642 6.075535 2.075850 3.913522 2.309971 4.711224 7.205208 1.101728 4.753475 2.560146 8.345791 2.183413 3.617884 4.318695 6.992291 0.000000 2.761599 4.499965 3.361075 7.196887 8.773222 6.859877 6.161463 7.157652 6.157430 2.909510 6.818778 1.023724 4.711730 2.465705 4.652480 3.269866 2.156891 6.127397 2.050119 3.819146 2.747743 7.033146 4.345048 5.697668 3.004043 6.376132 0.000000 7.191157 8.778192 6.864395 2.764379 4.501203 3.361419 6.825333 6.022481 6.820899 6.824681 2.909178 4.716881 1.023849 2.471826 3.271861 4.654240 6.133477 2.157263 3.829621 2.050281 7.035995 2.748854 4.343768 5.724706 6.386509 3.004106 4.534182 0.000000 2.701720 3.363126 4.398418 9.461798 10.774083 8.425499 6.214989 8.245485 6.994705 0.994889 9.216671 2.695868 6.967579 4.735139 6.354291 4.360302 2.018876 8.304067 3.818725 5.907826 2.661884 9.075259 5.621582 6.556863 2.877020 8.327675 2.817408 6.923483 0.000000 9.456105 10.777999 8.428420 2.701705 3.364236 4.398595 8.097083 6.223014 7.427804 9.220005 0.994879 6.969624 2.696654 4.737618 4.354897 6.350023 8.307321 2.019098 5.912442 3.819074 9.076538 2.662170 5.611500 6.592310 8.334432 2.877111 6.921867 2.817807 9.453045 0.000000 C8H6Cl9N5O2 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 0 517.1949 AuxInfo=1/0/N:23,17,18,19,20,24,21,22,7,8,9,1,2,3,4,5,6,16,15,12,13,14,10,11/E:(2,3)(4,5)(7,8)(9,10,11)(12,13,14,15,16,17)(18,19)(20,21)(23,24)/CRV:1.3,4.3,5.3,18.2,19.2,22.2/rA:30ClClClClClClClClClOONNN2N2N2CCC3C3CCC3CHHHHHH/rB:;;;;;;;;;;;;;;;s10s12;s11s13;s12s14s16;s13s14s15;s1s2s3s17;s4s5s6s18;s15s16;s7s8s9s23;s17;s18;s12;s13;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1680283 0.0620564 0.0509139 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= 18528 NPrTT= 86418 LenC2= 12973 LenP2D= 36327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.24D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 291 291 291 291 291 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -4871.11482359213 -4869.40883551719 1.705988074938 -4870.90529835510 -1.496462837911 -4871.40857323775 -0.503274882652 -4871.47350525834 -0.064932020583 -4871.50576117794 -0.032255919605 -4871.51138465075 -0.005623472811 -4871.51235350923 -0.000968858480 -4871.51252346322 -0.000169953990 -4871.51255445795 -0.000030994728 -4871.51256281480 -0.000008356856 -4871.51298118843 -0.000418373627 -4871.51298408710 -0.000002898671 -4871.51298339814 0.000000688962 -4871.51298436620 -0.000000968059 -4871.51298440294 -0.000000036745 -4871.51298440644 -0.000000003498 -4871.51298440700 -0.000000000560 -4871.51298440688 0.000000000120 -4871.51298440692 -0.000000000042 -4871.51298441 20 4.856883866174e+03 -1.882879353559e+04 5.459346344868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337942 IEndB= 337942 NGot= 402653184 MDV= 402437183 LenX= 402437183 LenY= 402331766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.70D-14 1.08D-09 XBig12= 5.13D+02 1.09D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.70D-14 1.08D-09 XBig12= 2.40D+02 2.61D+00. 90 vectors produced by pass 2 Test12= 2.70D-14 1.08D-09 XBig12= 1.89D+00 1.84D-01. 90 vectors produced by pass 3 Test12= 2.70D-14 1.08D-09 XBig12= 5.52D-03 8.00D-03. 90 vectors produced by pass 4 Test12= 2.70D-14 1.08D-09 XBig12= 3.29D-06 1.28D-04. 42 vectors produced by pass 5 Test12= 2.70D-14 1.08D-09 XBig12= 7.79D-10 2.14D-06. 3 vectors produced by pass 6 Test12= 2.70D-14 1.08D-09 XBig12= 1.42D-13 3.25D-08. 1 vectors produced by pass 7 Test12= 2.70D-14 1.08D-09 XBig12= 2.29D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 496 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.839 -0.578 217.823 -27.184 0.059 178.014 492.885 -1.184 405.946 -75.153 -0.156 351.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3984.700S Fri May 5 14:00:54 2017 -100.75043 -100.74965 -100.74584 -100.74507 -100.74485 -100.74409 -100.72683 -100.72597 -100.72574 -18.80529 -18.80435 -14.07149 -14.07012 -14.04072 -14.04025 -14.03790 -10.10263 -10.10186 -10.08895 -10.05359 -10.05247 -10.04692 -10.04606 -10.03286 -9.22902 -9.22823 -9.22449 -9.22372 -9.22353 -9.22276 -9.20555 -9.20455 -9.20432 -7.05495 -7.05416 -7.05119 -7.05042 -7.05042 -7.04965 -7.04125 -7.04082 -7.04046 -7.04004 -7.03623 -7.03588 -7.03546 -7.03521 -7.03511 -7.03470 -7.03445 -7.03393 -7.03252 -7.03140 -7.03119 -7.01717 -7.01670 -7.01629 -7.01606 -7.01589 -7.01561 -1.00217 -0.99335 -0.98465 -0.92532 -0.90714 -0.88059 -0.87788 -0.86131 -0.84427 -0.83845 -0.78881 -0.78800 -0.78637 -0.78560 -0.76692 -0.76603 -0.71452 -0.69578 -0.68130 -0.63113 -0.60041 -0.59914 -0.58539 -0.55638 -0.54157 -0.51284 -0.51081 -0.49967 -0.48751 -0.47971 -0.46579 -0.45984 -0.45822 -0.44541 -0.44111 -0.43865 -0.42760 -0.41986 -0.41150 -0.40635 -0.37803 -0.35384 -0.35083 -0.33817 -0.33659 -0.32973 -0.32888 -0.32817 -0.32739 -0.31513 -0.31381 -0.30630 -0.30583 -0.30483 -0.30419 -0.30142 -0.30067 -0.29471 -0.28973 -0.28898 -0.28434 -0.28165 -0.27880 -0.27750 -0.26748 -0.25333 -0.25140 -0.24857 -0.24553 -0.12009 -0.11594 -0.11509 -0.09271 -0.08568 -0.07285 -0.07208 -0.06093 -0.05665 -0.04760 -0.02572 0.02580 0.02957 0.04629 0.04991 0.05220 0.08826 0.10083 0.10229 0.11237 0.11803 0.12751 0.13428 0.14122 0.16408 0.16854 0.17073 0.18593 0.21086 0.22989 0.23494 0.24860 0.26971 0.27911 0.28355 0.28835 0.29484 0.30162 0.30292 0.30954 0.31431 0.31505 0.32165 0.32478 0.33647 0.34170 0.35117 0.35468 0.36899 0.37458 0.39424 0.40088 0.40550 0.42032 0.43262 0.44215 0.46418 0.50445 0.51594 0.52327 0.52712 0.53216 0.54285 0.55438 0.55551 0.56112 0.56276 0.56600 0.58593 0.59146 0.59839 0.60008 0.60634 0.61150 0.62133 0.62472 0.62947 0.64470 0.65233 0.65468 0.66059 0.66574 0.67394 0.68621 0.69089 0.69177 0.69512 0.69833 0.70471 0.71080 0.71297 0.72640 0.73011 0.73882 0.74493 0.76117 0.77014 0.77864 0.78643 0.79076 0.81059 0.81951 0.82300 0.83188 0.83471 0.86171 0.86416 0.88096 0.90366 0.90523 0.91219 0.92301 0.93922 0.94564 0.95321 0.96851 0.97622 0.99138 1.01132 1.03282 1.04235 1.07735 1.08286 1.08906 1.14765 1.15540 1.20558 1.29148 1.32119 1.38268 1.42483 1.46324 1.49202 1.65290 1.65604 5.83042 5.83141 5.83259 5.83349 5.84282 5.84427 5.84871 5.85051 5.85766 5.85995 5.87203 5.87275 5.87349 5.87448 5.87721 5.87777 5.87805 5.87923 5.88161 5.88473 5.88571 5.88950 5.89120 5.89543 5.89674 5.89735 5.90744 8.53341 8.56158 8.61189 8.68314 8.68562 8.68721 8.71943 8.72031 8.73931 22.34323 22.37997 22.38846 22.41341 22.42588 22.50688 22.51665 22.51793 31.43116 31.45523 31.47441 31.51829 31.52953 41.45956 41.46333 217.40523 217.43914 217.49250 217.56110 217.56520 217.56678 217.60652 217.60761 217.62522 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl O O N N N N N C C C C C C C C H H H H H H 0.063962 0.161397 0.139294 0.065051 0.161525 0.139343 0.114345 0.135630 0.108399 -0.355051 -0.355002 -0.309514 -0.304468 -0.096861 -0.077239 -0.047141 -0.046067 -0.046053 0.116573 0.093865 -0.638984 -0.639225 0.332613 -0.766805 0.335598 0.336409 0.341000 0.341264 0.347929 0.348214 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 23 24 Cl Cl Cl Cl Cl Cl Cl Cl Cl O O N N N N N C C C C C C C C 0.063962 0.161397 0.139294 0.065051 0.161525 0.139343 0.114345 0.135630 0.108399 -0.007122 -0.006788 0.031486 0.036796 -0.096861 -0.077239 -0.047141 0.289531 0.290356 0.116573 0.093865 -0.638984 -0.639225 0.332613 -0.766805 0.00000 8.38826572e-02 -1.97209310e+00 -2.73914905e-04 3.00838947e+02 -5.78398103e-01 2.17823497e+02 -2.71836153e+01 5.92434068e-02 1.78014214e+02 -2.1757 -0.0036 -0.0036 -0.0033 3.9224 5.6025 6.5268 20.1592 21.2892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4186 20.0920 21.2852 24.3134 33.8413 39.2763 44.0407 74.2234 82.6440 92.1751 135.7039 140.2192 151.7544 158.7175 171.1742 172.6758 193.3995 195.6692 218.8774 230.4793 235.1611 242.9340 249.9960 252.4232 263.5880 279.0213 293.4894 295.8893 328.7055 346.6417 356.1576 366.1919 375.2448 380.3334 381.3606 424.6331 470.9756 494.9518 521.6577 553.7683 575.1484 620.9621 633.7534 646.6578 651.5813 679.4535 720.2176 731.2589 753.1735 755.0182 763.1397 765.4705 773.8944 818.3334 821.0579 902.5649 947.4845 953.6182 983.6463 1011.1370 1025.1447 1050.9242 1110.2941 1112.2791 1224.6182 1245.1967 1253.6666 1257.0241 1296.2533 1319.2321 1385.2913 1397.5580 1398.3478 1407.8623 1456.9301 1499.7547 1529.6924 1569.7575 3095.6547 3096.1857 3508.9745 3509.3405 3530.5742 3532.7406 33.6162 17.4010 16.9743 19.3235 28.0733 17.5453 22.5690 13.0759 17.8007 10.6007 14.0676 15.6421 20.0784 18.4746 12.6008 13.2137 7.6992 16.7049 19.3510 15.5049 18.4362 9.1816 11.9583 14.1384 17.7900 14.6161 12.9978 13.7717 4.2129 11.0826 1.2783 1.8186 19.2539 9.0762 6.2825 5.6830 4.5388 5.3291 5.9342 3.5616 5.5532 8.2515 9.4675 5.9326 1.6238 1.4569 7.7992 5.9130 12.0052 11.1669 9.7765 10.1181 9.2507 11.9052 6.8483 13.5620 5.2466 4.5250 9.0069 7.8797 6.4275 8.8041 3.6945 3.6119 1.6607 1.3840 1.7007 3.2775 1.4812 2.2218 2.5663 1.1165 1.1190 2.6555 2.9031 3.7784 5.2441 5.0512 1.0857 1.0857 1.0656 1.0656 1.0768 1.0768 0.0006 0.0041 0.0045 0.0067 0.0189 0.0159 0.0258 0.0424 0.0716 0.0531 0.1526 0.1812 0.2724 0.2742 0.2175 0.2321 0.1697 0.3768 0.5462 0.4853 0.6007 0.3193 0.4403 0.5308 0.7282 0.6704 0.6596 0.7104 0.2682 0.7846 0.0955 0.1437 1.5973 0.7735 0.5383 0.6037 0.5932 0.7692 0.9514 0.6435 1.0823 1.8746 2.2404 1.4616 0.4062 0.3963 2.3836 1.8630 4.0124 3.7506 3.3546 3.4931 3.2643 4.6973 2.7201 6.5093 2.7750 2.4245 5.1345 4.7466 3.9798 5.7290 2.6834 2.6328 1.4674 1.2643 1.5748 3.0513 1.4664 2.2782 2.9016 1.2848 1.2891 3.1011 3.6306 5.0072 7.2299 7.3335 6.1302 6.1321 7.7301 7.7318 7.9078 7.9179 0.0082 0.0094 0.1116 0.0537 0.0139 0.0003 0.1748 0.4112 0.2662 0.2082 1.4791 0.0868 0.8941 0.0872 2.4992 4.8331 0.4481 0.3122 0.1509 0.5516 0.1285 1.4893 0.1681 8.1068 0.1024 0.2315 0.7979 0.5704 36.0632 14.8040 0.5229 215.6164 0.1654 0.8748 55.4847 12.2894 1.7115 55.3167 42.9719 73.2871 190.3850 118.2530 2.1423 49.0726 13.1054 269.2951 148.0931 28.2695 30.0580 24.4502 0.3491 311.1031 313.9074 11.3600 10.3987 8.6200 7.2438 215.6323 233.2408 21.4162 32.3515 16.2351 57.8588 63.7875 7.5648 145.2239 46.5334 109.7915 29.9196 5.5774 130.3165 15.4175 9.1105 208.7410 38.5931 320.3716 2083.5816 106.8895 43.7967 41.5588 24.2653 18.3182 52.2341 97.5430 17 17 17 17 17 17 17 17 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.10 -0.03 0.03 0.06 0.00 0.00 -0.09 0.00 0.00 -0.06 0.02 -0.03 -0.05 -0.52 0.07 -0.22 0.08 0.00 0.52 0.42 -0.08 -0.37 0.03 -0.04 0.06 -0.02 0.03 -0.04 0.01 -0.01 0.02 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.05 0.01 -0.01 0.06 -0.01 0.01 -0.04 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.06 0.00 0.00 -0.06 0.01 0.00 0.06 0.00 0.00 0.03 0.01 -0.01 0.08 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 -0.05 0.04 -0.04 0.05 -0.02 0.04 -0.06 -0.08 0.03 -0.22 0.05 0.11 0.12 0.04 0.30 0.05 0.09 0.04 0.21 -0.05 0.11 -0.05 -0.09 0.27 -0.04 0.01 -0.09 -0.01 0.00 -0.09 -0.01 0.00 -0.10 -0.01 0.02 -0.27 0.10 0.03 -0.24 -0.10 0.01 -0.09 0.05 0.00 -0.09 -0.09 0.00 -0.10 -0.03 -0.01 -0.09 -0.06 0.01 -0.10 0.04 0.03 -0.09 0.11 -0.02 -0.08 -0.12 0.01 -0.10 0.02 0.00 -0.09 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