Gaussian 09 GINC-KIMIK2156 CBGUSER 000124205 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:14,13,5,10,7,9,4,15,11,12,8,6,3,2,1/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:29NN2CCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s6s7;s6;s8;s1;s1s2;s9;s10s13;s2s11;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15352.inp" -scrdir="/scratch/" chk=000124205.chk nprocshared=12 mem=21GB #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 000124205 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 14 15 3 11 12 12 15 4 6 16 5 17 18 7 19 20 8 9 8 21 22 10 13 23 14 24 15 25 26 14 27 28 29 1.4769 1.3601 1.3611 1.3147 1.3724 1.54 1.523 1.0996 1.5215 1.0978 1.0971 1.5255 1.0958 1.0972 1.4097 1.4073 1.5081 1.0971 1.0967 1.4044 1.3951 1.0871 1.3932 1.0874 1.3752 1.0812 1.0815 1.3902 1.0861 1.0859 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 11 12 1 1 1 4 4 6 3 3 3 5 5 17 4 4 4 7 7 19 3 3 8 5 5 5 8 8 21 6 6 7 6 6 13 8 8 14 1 1 15 1 1 2 9 9 14 10 10 13 2 2 11 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 12 12 15 4 6 16 6 16 16 5 17 18 17 18 18 7 19 20 19 20 20 8 9 9 8 21 22 21 22 22 7 10 10 13 23 23 14 24 24 15 25 25 2 26 26 14 27 27 13 28 28 11 29 29 125.9525 125.8833 108.1642 104.755 109.9886 112.5868 105.8669 114.2583 107.4485 106.1344 110.8792 111.1847 109.6732 108.6486 110.0614 106.2869 109.852 110.078 109.8013 109.6342 110.2637 107.1736 120.9031 120.3435 118.6344 112.6738 109.7444 108.4956 108.2938 109.9221 107.5881 121.6812 119.6957 118.6032 121.0234 120.6275 118.3491 120.727 120.2111 119.0596 104.4797 123.2808 132.239 111.4362 123.041 125.5228 119.9821 119.9639 120.0539 119.8513 120.0401 120.1063 111.1648 121.3014 127.5337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 3 3 12 12 3 3 11 11 15 15 12 12 1 1 1 6 6 6 16 16 16 1 1 4 4 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 9 9 3 3 8 8 5 5 21 21 22 22 6 6 7 7 6 6 23 23 8 8 24 24 1 1 25 25 9 9 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 3 3 3 3 3 3 11 11 11 11 12 12 12 12 12 12 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 4 6 16 4 6 16 15 25 15 25 2 26 2 26 1 26 11 29 5 17 18 5 17 18 5 17 18 8 9 8 9 8 9 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 7 10 7 10 13 23 13 23 6 10 6 10 6 10 14 24 14 24 14 27 14 27 13 28 13 28 2 29 2 29 10 28 10 28 -64.1998 64.4692 -179.9912 115.7828 -115.5482 -0.0086 179.9811 -0.2391 -0.0041 179.7757 179.995 0.0511 -0.0198 -179.9637 0.0345 179.9766 -0.0374 -179.9506 169.5799 48.5907 -68.6664 41.8309 -79.1583 163.5846 -75.6304 163.3804 46.1234 -138.3849 45.6336 -11.9756 172.0429 106.2366 -69.7449 -62.2639 176.9171 59.1595 60.2114 -60.6075 -178.3651 176.21 55.391 -62.3666 51.8101 -68.9457 173.7577 172.8963 52.1405 -65.156 -69.3359 169.9084 52.6118 2.0692 -179.5781 178.118 -3.5293 178.9737 -1.0359 2.902 -177.1076 -22.2382 159.3917 99.3443 -79.0259 -143.3761 38.2538 2.0806 -178.4676 -179.5161 -0.0643 -0.7537 179.349 179.2556 -0.6416 0.1068 179.5564 -179.3512 0.0983 0.0257 179.9322 -179.7256 0.1809 -0.7783 179.7725 179.1188 -0.3303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6629 LenP2D= 22829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.52D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00352 0.00756 0.01031 0.01158 0.01240 0.01597 0.02082 0.02092 0.02103 0.02179 0.02182 0.02197 0.02259 0.02334 0.02351 0.02809 0.03096 0.03994 0.04358 0.04484 0.04932 0.05293 0.05665 0.05743 0.06116 0.06419 0.07660 0.07933 0.07973 0.09470 0.09906 0.11983 0.15102 0.15641 0.15984 0.16000 0.16000 0.16007 0.16033 0.16077 0.18706 0.19410 0.21998 0.22563 0.23465 0.23662 0.24725 0.24962 0.27436 0.28357 0.28751 0.29435 0.29966 0.31175 0.33758 0.33894 0.33959 0.34006 0.34041 0.34064 0.34178 0.35012 0.35153 0.35236 0.35277 0.35338 0.35836 0.35926 0.36257 0.40045 0.41413 0.44224 0.44884 0.45812 0.46107 0.46937 0.48117 0.50014 0.52776 0.63196 RFO step: Lambda=-3.29985034D-07. 1 2 3 0.00158436 0.00000193 0.00000000 0.00000132 0.00000030 0.00000030 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 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 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 2.80076 2.64851 2.63580 2.54791 2.65681 2.92447 2.90628 2.09816 2.91400 2.09283 2.08863 2.91676 2.08923 2.09527 2.69031 2.68070 2.88589 2.09811 2.09124 2.68126 2.66311 2.07135 2.66386 2.07386 2.64063 2.05336 2.05636 2.67330 2.07001 2.07053 2.05524 2.21465 2.20304 1.86356 1.83257 1.93748 1.95773 1.83430 1.96624 1.87958 1.88095 1.92240 1.90995 1.90204 1.91470 1.94316 1.87067 1.92201 1.92388 1.91123 1.92076 1.91926 1.86595 2.11252 2.08408 2.08569 1.97161 1.89936 1.92701 1.89903 1.91175 1.85091 2.12914 2.07282 2.08112 2.11402 2.07997 2.08913 2.12067 2.07385 2.08867 1.84711 2.13136 2.30422 1.95266 2.13939 2.19113 2.08712 2.09537 2.10070 2.08605 2.09727 2.09987 1.92885 2.11392 2.24041 -1.22474 0.99217 3.03117 1.84103 -2.22525 -0.18625 3.08343 -0.08808 0.00571 3.11738 -3.08258 0.05803 -0.00430 3.13630 0.00099 -3.13958 0.00277 -3.13612 3.06031 0.95404 -1.08642 0.84808 -1.25819 2.98454 -1.22373 2.95318 0.91273 -2.52992 0.65747 -0.32854 2.85885 1.74247 -1.35333 -1.11821 3.04242 0.99427 0.98521 -1.13735 3.09769 3.05295 0.93039 -1.11775 0.83080 -1.28027 2.97818 2.95522 0.84415 -1.18059 -1.27686 2.89525 0.87051 0.05800 -3.09905 -3.12943 -0.00330 3.10126 -0.05302 0.00475 3.13366 -0.31235 2.84477 1.79891 -1.32715 -2.46817 0.68895 0.00010 3.13997 3.12667 -0.01665 -0.00291 3.13767 -3.13175 0.00883 0.00174 3.14045 -3.13812 0.00059 -0.00535 3.13329 -3.11282 0.02582 -0.00034 -3.13904 -3.14092 0.00357 0.00016 -0.00001 0.00012 0.00010 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00002 -0.00001 -0.00004 0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00006 -0.00008 0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00006 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00009 -0.00002 -0.00007 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00006 0.00003 -0.00009 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00007 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00006 0.00011 -0.00005 -0.00012 0.00001 0.00013 -0.00002 0.00005 0.00010 0.00008 -0.00008 -0.00002 -0.00005 -0.00003 0.00003 -0.00008 0.00003 -0.00001 0.00001 0.00002 0.00007 -0.00006 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-0.00004 0.00002 0.00003 -0.00004 0.00001 -0.00010 0.00016 -0.00004 0.00002 0.00002 -0.00004 -0.00006 0.00003 0.00003 0.00002 -0.00003 0.00001 0.00021 0.00007 -0.00028 -0.00205 -0.00219 -0.00210 -0.00343 -0.00357 -0.00348 -0.00209 -0.00137 -0.00093 -0.00021 0.00116 0.00190 0.00001 0.00075 0.00090 0.00014 -0.00151 -0.00040 -0.00094 -0.00082 -0.00071 -0.00074 -0.00061 -0.00050 -0.00122 -0.00110 -0.00099 0.00119 0.00124 0.00100 0.00105 0.00146 0.00151 -0.00016 0.00003 -0.00013 -0.00035 -0.00016 -0.00032 -0.00038 -0.00019 -0.00035 0.00073 0.00062 0.00065 0.00046 0.00035 0.00038 0.00050 0.00039 0.00042 -0.00035 -0.00002 -0.00041 -0.00008 -0.00002 -0.00021 0.00002 -0.00017 -0.00051 -0.00085 -0.00059 -0.00092 -0.00057 -0.00090 0.00007 -0.00002 0.00040 0.00030 0.00003 0.00017 0.00023 0.00036 -0.00002 -0.00001 0.00007 0.00009 0.00153 0.00031 0.00070 -0.00051 -0.00003 -0.00004 -0.00017 -0.00018 2.80121 2.64845 2.63597 2.54806 2.65667 2.92445 2.90623 2.09814 2.91392 2.09283 2.08868 2.91686 2.08930 2.09525 2.69025 2.68077 2.88597 2.09814 2.09126 2.68123 2.66312 2.07137 2.66387 2.07389 2.64074 2.05338 2.05634 2.67336 2.07002 2.07055 2.05526 2.21462 2.20298 1.86358 1.83243 1.93739 1.95763 1.83399 1.96625 1.87981 1.88123 1.92251 1.90978 1.90211 1.91464 1.94326 1.87063 1.92191 1.92373 1.91150 1.92074 1.91920 1.86602 2.11279 2.08378 2.08571 1.97144 1.89927 1.92718 1.89926 1.91167 1.85086 2.12897 2.07280 2.08131 2.11403 2.07993 2.08916 2.12069 2.07381 2.08868 1.84702 2.13152 2.30418 1.95268 2.13941 2.19109 2.08706 2.09540 2.10073 2.08607 2.09724 2.09988 1.92906 2.11399 2.24013 -1.22679 0.98998 3.02906 1.83760 -2.22882 -0.18973 3.08134 -0.08946 0.00477 3.11716 -3.08142 0.05993 -0.00429 3.13705 0.00190 -3.13944 0.00126 -3.13652 3.05937 0.95322 -1.08712 0.84734 -1.25881 2.98403 -1.22495 2.95208 0.91174 -2.52873 0.65872 -0.32754 2.85990 1.74392 -1.35182 -1.11837 3.04245 0.99414 0.98486 -1.13751 3.09737 3.05257 0.93020 -1.11810 0.83154 -1.27965 2.97882 2.95568 0.84450 -1.18021 -1.27636 2.89564 0.87093 0.05765 -3.09906 -3.12984 -0.00337 3.10124 -0.05323 0.00478 3.13349 -0.31286 2.84392 1.79833 -1.32807 -2.46874 0.68805 0.00017 3.13995 3.12706 -0.01634 -0.00288 3.13784 -3.13153 0.00919 0.00172 3.14044 -3.13804 0.00067 -0.00382 3.13361 -3.11212 0.02531 -0.00038 -3.13909 -3.14109 0.00338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000028 0.008715 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.406580e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 14 15 3 11 12 12 15 4 6 16 5 17 18 7 19 20 8 9 8 21 22 10 13 23 14 24 15 25 26 14 27 28 29 1.4821 1.4015 1.3948 1.3483 1.4059 1.5476 1.5379 1.1103 1.542 1.1075 1.1053 1.5435 1.1056 1.1088 1.4237 1.4186 1.5271 1.1103 1.1066 1.4189 1.4093 1.0961 1.4097 1.0974 1.3974 1.0866 1.0882 1.4147 1.0954 1.0957 1.0876 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 11 12 1 1 1 4 4 6 3 3 3 5 5 17 4 4 4 7 7 19 3 3 8 5 5 5 8 8 21 6 6 7 6 6 13 8 8 14 1 1 15 1 1 2 9 9 14 10 10 13 2 2 11 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 12 12 15 4 6 16 6 16 16 5 17 18 17 18 18 7 19 20 19 20 20 8 9 9 8 21 22 21 22 22 7 10 10 13 23 23 14 24 24 15 25 25 2 26 26 14 27 27 13 28 28 11 29 29 126.8903 126.2246 106.7741 104.9983 111.0094 112.1697 105.0974 112.6575 107.6923 107.7707 110.1454 109.4321 108.9791 109.7045 111.3351 107.1815 110.123 110.2303 109.5052 110.0513 109.9656 106.911 121.0385 119.4088 119.5011 112.9647 108.8255 110.4093 108.8063 109.5351 106.0496 121.9909 118.7641 119.2391 121.1244 119.1732 119.6985 121.5052 118.8227 119.672 105.8319 122.118 132.022 111.8794 122.578 125.5426 119.5832 120.0557 120.3611 119.5216 120.1647 120.3135 110.5152 121.1187 128.3659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 12 12 12 3 3 12 12 3 3 11 11 15 15 12 12 1 1 1 6 6 6 16 16 16 1 1 4 4 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 9 9 3 3 8 8 5 5 21 21 22 22 6 6 7 7 6 6 23 23 8 8 24 24 1 1 25 25 9 9 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 3 3 3 3 3 3 11 11 11 11 12 12 12 12 12 12 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 4 6 16 4 6 16 15 25 15 25 2 26 2 26 1 26 11 29 5 17 18 5 17 18 5 17 18 8 9 8 9 8 9 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 7 10 7 10 13 23 13 23 6 10 6 10 6 10 14 24 14 24 14 27 14 27 13 28 13 28 2 29 2 29 10 28 10 -70.1726 56.8471 173.673 105.4831 -127.4972 -10.6713 176.6676 -5.0468 0.3269 178.6125 -176.6188 3.3249 -0.2466 179.697 0.0568 -179.8848 0.1587 -179.6863 175.3429 54.6623 -62.2471 48.5914 -72.0892 171.0014 -70.1145 169.2049 52.2956 -144.9537 37.6704 -18.824 163.8002 99.836 -77.5399 -64.0688 174.3176 56.9676 56.4481 -65.1655 177.4845 174.9211 53.3075 -64.0425 47.6015 -73.354 170.6371 169.3216 48.366 -67.6429 -73.1589 165.8856 49.8767 3.3234 -177.5623 -179.3032 -0.1888 177.689 -3.0378 0.2723 179.5455 -17.8963 162.9934 103.0701 -76.0402 -141.416 39.4737 0.0056 179.9071 179.1447 -0.9537 -0.1668 179.7751 -179.4362 0.5057 0.0998 179.9343 -179.8009 0.0336 -0.3063 179.5244 -178.3516 1.4791 -0.0197 -179.8539 -179.9615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 184.15249999999997 AuxInfo=1/0/N:14,13,5,10,7,9,4,15,11,12,8,6,3,2,1/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:29NN2CCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s6s7;s6;s8;s1;s1s2;s9;s10s13;s2s11;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.211065 0.000000 1.476895 3.631391 0.000000 2.471402 4.502181 1.540016 0.000000 3.810682 5.939084 2.521240 1.521466 0.000000 2.495725 4.538350 1.523012 2.572643 2.888001 0.000000 4.238119 6.441795 2.984460 2.493635 1.525457 2.548542 0.000000 3.702579 5.833072 2.551922 2.899086 2.524923 1.409733 1.508149 0.000000 2.977423 4.534207 2.542725 3.878341 4.273428 1.407262 3.822810 2.422632 0.000000 4.844453 6.840286 3.837064 4.298685 3.796743 2.433371 2.504967 1.404404 2.780922 0.000000 1.360133 2.266579 2.527834 3.125740 4.476394 3.168125 4.666649 4.170621 3.556668 5.177578 0.000000 1.361055 1.314697 2.527868 3.541893 4.887898 3.564882 5.477120 4.885559 3.706265 5.970885 2.203777 0.000000 4.321550 5.781386 3.831947 5.007947 5.121337 2.439300 4.310240 2.802816 1.395054 2.408757 4.706819 5.057409 0.000000 5.095677 6.820199 4.337842 5.176783 4.931415 2.815126 3.796705 2.431669 2.411914 1.393247 5.403605 6.043855 1.390234 0.000000 2.162490 1.372409 3.605044 4.284510 5.719186 4.330343 6.018171 5.461391 4.437962 6.412832 1.375159 2.128614 5.578024 6.464307 0.000000 2.068408 3.858802 1.099588 2.143889 2.863332 2.111735 3.558707 3.131951 2.855090 4.340767 3.360995 2.575684 4.143391 4.746955 4.196101 0.000000 2.656320 4.541221 2.190584 1.097782 2.141995 3.001215 2.715204 3.199507 4.258498 4.506450 2.796023 3.846904 5.309706 5.409549 4.010436 3.056574 0.000000 2.789046 4.469760 2.170925 1.097115 2.159559 3.489120 3.450763 3.938049 4.693203 5.342238 3.539881 3.521229 5.915572 6.185184 4.457815 2.383036 1.756224 0.000000 4.618400 6.650365 3.474570 2.158786 1.095803 3.944508 2.156656 3.460917 5.342785 4.632849 5.153947 5.671375 6.158265 5.864779 6.370192 3.812017 2.479303 2.467287 0.000000 4.157379 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.15919 0.83100 0.83979 0.65487 1.01143 1.09663 1.00539 0.12222 0.35405 0.00944 1.15975 0.83037 0.88817 0.73200 1.09293 0.90700 0.93952 0.26261 0.28473 -0.03219 1.17429 0.81399 0.72911 0.62819 0.79892 0.88444 0.93673 -0.00496 0.07214 0.14674 1.17424 0.81419 0.72351 0.62062 0.89909 0.86281 0.92353 0.11168 0.11520 0.21605 1.17423 0.81424 0.72230 0.62093 0.86134 0.91081 0.91284 0.04746 0.18493 0.17928 1.17433 0.81379 0.74961 0.43102 0.89065 0.91709 0.80308 -0.10134 -0.09270 0.16119 1.17420 0.81417 0.72349 0.63987 0.91682 0.87207 0.91412 0.19743 0.10375 0.19665 1.17436 0.81380 0.75427 0.41603 0.90962 0.91173 0.77889 -0.13691 -0.05988 0.16362 1.17434 0.81399 0.75251 0.54092 0.92694 0.92323 0.78490 0.17076 0.04407 0.23959 1.17434 0.81400 0.75189 0.53784 0.91909 0.92780 0.79076 0.17861 0.05900 0.24150 1.17425 0.81428 0.75958 0.41026 0.93325 0.87148 0.84717 0.08333 0.22014 0.08940 1.17427 0.81430 0.77486 0.39721 0.82604 0.85656 0.94912 0.13572 0.21111 0.11716 1.17436 0.81411 0.75466 0.51317 0.90378 0.94269 0.78533 -0.00663 0.15893 0.20884 1.17437 0.81410 0.75559 0.51833 0.91954 0.92990 0.77938 0.10701 0.04336 0.20629 1.17431 0.81424 0.76118 0.48535 0.90329 0.84742 0.88481 0.15545 0.23212 0.11535 0.51792 0.25480 0.51791 0.25442 0.51801 0.24669 0.51842 0.26009 0.51788 0.26763 0.51617 0.25346 0.51760 0.25223 0.51913 0.22802 0.52073 0.23659 0.51391 0.21308 0.51673 0.22424 0.52023 0.24334 0.52077 0.24444 0.51890 0.22779 -4.5701 2.2816 -0.1524 5.1103 -104.5240 -83.1415 -84.4480 4.1071 0.1498 0.1669 -13.8195 7.5630 6.2565 4.1071 0.1498 0.1669 -114.5667 -15.6126 1.9875 -17.9149 9.7504 -23.8184 17.8422 0.5430 3.0853 5.6728 -3035.7942 -1176.1190 -310.0487 103.6642 -46.5728 48.7234 -12.0127 -3.3675 4.2309 -655.0498 -486.4029 -270.3086 36.4339 -2.8547 -12.8656 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 0 184.15249999999997 AuxInfo=1/0/N:14,13,5,10,7,9,4,15,11,12,8,6,3,2,1/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:29NN2CCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s6s7;s6;s8;s1;s1s2;s9;s10s13;s2s11;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272666 0.000000 1.482096 3.697523 0.000000 2.497239 4.525399 1.547564 0.000000 3.849013 5.981764 2.533090 1.542023 0.000000 2.506412 4.665701 1.537937 2.567859 2.920070 0.000000 4.336540 6.596906 3.026727 2.529398 1.543483 2.581201 0.000000 3.758878 5.989837 2.578740 2.907923 2.560048 1.423653 1.527146 0.000000 2.920793 4.636332 2.553456 3.868958 4.329324 1.418566 3.871992 2.455224 0.000000 4.897658 7.020668 3.868452 4.319687 3.857932 2.446218 2.542069 1.418860 2.804991 0.000000 1.401533 2.303527 2.579677 3.244899 4.632863 3.157625 4.874174 4.260722 3.363279 5.235760 0.000000 1.394804 1.348294 2.566196 3.522430 4.874690 3.684912 5.570245 5.007243 3.848176 6.120389 2.244575 0.000000 4.298533 5.918132 3.860434 5.018562 5.202537 2.462726 4.374826 2.848265 1.409258 2.440003 4.546047 5.224657 0.000000 5.126049 7.003274 4.377940 5.201247 5.012570 2.840951 3.852454 2.467931 2.440426 1.409652 5.365647 6.222948 1.414651 0.000000 2.232824 1.405924 3.679126 4.374240 5.846783 4.396552 6.229638 5.601417 4.372139 6.544339 1.397361 2.185326 5.539067 6.530200 0.000000 2.070406 3.918243 1.110298 2.161502 2.830253 2.154145 3.543144 3.140563 2.950169 4.359819 3.408795 2.604116 4.233263 4.808582 4.266819 0.000000 2.706124 4.606508 2.182166 1.107478 2.180813 2.913019 2.739024 3.135674 4.130474 4.441507 2.943924 3.868719 5.192573 5.320954 4.135511 3.075388 0.000000 2.757826 4.376879 2.174649 1.105255 2.199902 3.504875 3.501284 3.971366 4.704820 5.389567 3.593595 3.397183 5.950289 6.236877 4.455191 2.428273 1.780804 0.000000 4.671787 6.681803 3.496421 2.186131 1.105575 3.981436 2.185126 3.502583 5.398721 4.704074 5.347308 5.642280 6.241839 5.952145 6.516677 3.788777 2.556218 2.504411 0.000000 4.145944 6.205067 2.743505 2.179210 1.108772 3.162096 2.186419 2.924725 4.460443 4.133425 5.172977 4.967957 5.331771 5.197766 6.296881 2.590609 3.095292 2.562518 1.778996 0.000000 4.682952 6.870882 3.593088 2.871400 2.172789 3.178420 1.110271 2.158255 4.403012 2.942159 4.927042 5.998843 4.835948 4.240153 6.302162 4.320334 2.640743 3.833628 2.436159 3.084568 0.000000 5.342777 7.609151 3.957485 3.490941 2.190499 3.397708 1.106639 2.164958 4.565314 2.708586 5.951332 6.520380 4.847560 4.085587 7.301029 4.278286 3.793310 4.356512 2.581439 2.468903 1.771082 0.000000 2.596262 3.856548 2.735617 4.216147 4.951195 2.174782 4.752645 3.444752 1.096113 3.901074 3.040640 3.195827 2.172113 3.433492 3.750858 2.993117 4.499813 4.866490 6.011891 5.027637 5.274633 5.513091 0.000000 5.857413 8.027550 4.747495 4.936605 4.199444 3.437220 2.719385 2.172307 3.902428 1.097442 6.164257 7.112799 3.434328 2.173280 7.509486 5.225138 5.004343 6.001019 4.862207 4.498950 2.955361 2.513795 4.998512 0.000000 2.182730 3.370678 2.882601 3.314086 4.528831 3.067037 4.488003 3.893493 3.346268 4.743387 1.086592 3.280325 4.315831 4.932441 2.272912 3.897320 2.735899 3.893474 5.194255 5.236663 4.342618 5.568236 3.316216 5.586783 0.000000 2.182685 2.169746 2.870780 3.815525 4.991971 4.051758 5.837812 5.337431 4.248931 6.469587 3.285065 1.088178 5.614333 6.597745 3.245110 2.460460 4.411072 3.534741 5.756432 4.849811 6.420445 6.681623 3.609128 7.445193 4.274266 0.000000 4.940672 6.238859 4.728242 5.991661 6.265438 3.452313 5.470206 3.943645 2.175365 3.436270 5.088265 5.691624 1.095401 2.183492 5.886532 5.029502 6.150640 6.871859 7.316166 6.353914 5.908509 5.921885 2.500951 4.343919 4.922356 6.076757 0.000000 6.190339 7.995488 5.473534 6.263917 5.983400 3.936609 4.718942 3.457134 3.436392 2.177116 6.355144 7.264303 2.183213 1.095678 7.482816 5.879209 6.344479 7.311389 6.872915 6.152556 5.028407 4.789301 4.342642 2.503495 5.866480 7.637556 2.521345 0.000000 3.297069 2.177144 4.711261 5.314489 6.786812 5.315554 7.093655 6.458681 5.192922 7.311158 2.240988 3.218137 6.231231 7.224184 1.087588 5.347002 4.929318 5.393837 7.402047 7.309111 7.050394 8.179792 4.562801 8.252822 2.800239 4.238880 6.476659 8.110911 0.000000 1.0150603 0.4638898 0.3507189 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6615 LenP2D= 22697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.00D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -612.202270738482 -612.258979197656 -0.056708459175 -612.389077154726 -0.130097957070 -611.999146545928 0.389930608798 -612.396526623941 -0.397380078013 -612.439899627485 -0.043373003543 -612.440224084003 -0.000324456519 -612.440281540622 -0.000057456618 -612.440285739328 -0.000004198706 -612.440408929605 -0.000123190278 -612.440409061494 -0.000000131889 -612.440409132579 -0.000000071085 -612.440409237162 -0.000000104583 -612.440409241038 -0.000000003876 -612.440409241234 -0.000000000195 -612.440409241244 -0.000000000011 -612.440409241251 -0.000000000007 -612.440409241 17 6.102711767899e+02 -3.329149914760e+03 1.153208589424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890790. IVT= 116864 IEndB= 116864 NGot= 2818572288 MDV= 2691549079 LenX= 2691549079 LenY= 2691516954 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79802730e+00 8.97644650e-01 -5.99450577e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038448483 0.015215075 0.019200330 0.034185486 -0.014191792 0.002145472 0.003624540 0.003303610 0.000554064 0.001646174 0.002046836 0.001206651 -0.000563351 0.002485725 -0.001507587 -0.000677324 0.001430742 0.000195385 -0.002246519 0.002354639 0.003858493 -0.002145199 0.005436324 -0.004359101 0.007539943 -0.001073750 0.001681551 -0.003602315 0.000886462 0.000053820 -0.006636592 0.001489458 -0.025402807 -0.005107394 0.003967884 0.034648238 0.006524588 -0.010789354 0.004755817 -0.013242436 -0.003840784 -0.005015036 0.019505494 -0.010713386 -0.029396420 0.003131488 0.000808647 0.006505063 0.001746453 -0.002888050 -0.005913386 0.005692067 0.000784318 0.002790467 0.000026850 0.006647768 -0.000883633 -0.002457889 -0.000125346 0.006775838 -0.000073418 0.004056662 -0.007490463 -0.007154561 0.000107205 -0.001863354 0.007295119 -0.000521216 0.001019502 -0.004623197 0.004581105 -0.001814459 -0.001866029 -0.000306720 -0.002324582 -0.000899354 0.000861225 0.004697710 0.000814574 -0.006240864 0.001496478 -0.005415300 -0.004018347 -0.001478994 0.003426585 -0.001754077 -0.004135055 0.038448483 0.009564561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.450531386024 -612.450576256319 -0.000044870295 -612.450576550195 -0.000000293875 -612.450576663609 -0.000000113415 -612.450576750665 -0.000000087056 -612.450576752236 -0.000000001570 -612.450576752409 -0.000000000174 -612.450576752451 -0.000000000042 -612.450576752433 0.000000000018 -612.450576752 9 6.093510454419e+02 -3.305034494683e+03 1.141749740692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890790. IVT= 116864 IEndB= 116864 NGot= 2818572288 MDV= 2691549079 LenX= 2691549079 LenY= 2691516954 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= 15931 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 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 -14.054439 -13.978320 -9.963544 -9.942753 -9.923790 -9.922324 -9.922029 -9.911136 -9.909950 -9.909913 -9.909390 -9.908954 -9.908668 -9.908350 -9.907966 -0.931762 -0.818445 -0.785336 -0.744157 -0.704014 -0.679523 -0.673966 -0.654619 -0.593063 -0.561479 -0.553064 -0.538277 -0.516928 -0.501721 -0.484305 -0.454666 -0.431622 -0.425888 -0.406263 -0.398838 -0.388721 -0.383799 -0.378220 -0.369862 -0.362119 -0.355175 -0.349709 -0.343483 -0.321155 -0.315167 -0.306861 -0.293507 -0.286005 -0.238285 -0.225243 -0.220655 -0.204948 -0.200637 -0.047351 -0.042098 -0.013583 0.023555 0.069009 0.073300 0.095546 0.097462 0.103047 0.104615 0.109841 0.120797 0.126831 0.132103 0.136981 0.145848 0.151534 0.156452 0.160426 0.165954 0.176146 0.178712 0.186633 0.195838 0.202857 0.206669 0.220508 0.228740 0.237997 0.246859 0.250084 0.261122 0.272070 0.278605 0.286072 0.296995 0.310478 0.318923 0.324513 0.333234 0.333790 0.339707 0.346912 0.348417 0.359745 0.370604 0.378793 0.382806 0.387108 0.397820 0.405188 0.408658 0.418190 0.425406 0.430495 0.438048 0.446115 0.459257 0.465645 0.473360 0.490368 0.494963 0.511173 0.530941 0.543768 0.557697 0.571069 0.583429 0.610720 0.614970 0.624717 0.635151 0.652313 0.686178 0.710660 0.732651 0.747917 0.771895 0.786423 0.793117 0.811751 0.845696 0.878670 0.902200 0.922233 0.931327 0.957724 0.963852 0.977948 0.994841 1.016724 1.027539 1.070262 1.086969 1.089931 1.119725 1.133448 1.157973 1.165815 1.191432 1.214636 1.238391 1.254867 1.293391 1.318506 1.383738 1.420406 1.478861 1.493042 1.513083 22.312138 22.424163 22.473535 22.517992 22.566464 22.578958 22.609379 22.644823 22.659345 22.667381 22.697105 22.715987 22.790731 31.469028 31.524360 22.045215 22.047936 15.958221 15.955534 15.955794 15.954746 15.953812 15.955724 15.956898 15.957086 15.955591 15.957869 15.954414 15.954336 15.955918 1.802153 1.751963 1.632664 1.460839 1.638557 1.585130 1.680537 1.624524 1.566810 1.418363 1.452970 1.524557 1.514333 1.409747 1.168546 1.081016 1.182480 1.197785 1.183284 1.248498 1.399661 1.300364 1.232356 1.379562 1.242898 1.263383 1.331512 1.297906 1.318447 1.121284 1.095802 1.379869 1.443232 1.464661 1.273616 1.321069 1.909830 1.256223 1.372889 1.420384 1.758200 1.689624 1.232401 1.502421 1.252568 1.274150 1.141156 1.221218 1.251404 1.466249 1.224423 1.234180 1.189590 1.287384 1.442569 1.221764 1.256684 1.143918 1.448358 1.635349 1.606058 1.403721 1.380036 1.321061 1.339698 1.081839 1.175895 1.267762 1.405443 1.275420 1.073398 1.375734 1.436709 1.442974 1.466746 1.445901 2.131154 1.673399 1.887188 1.764246 1.744727 1.660928 1.523129 1.516830 2.360615 1.514952 1.473013 1.887638 1.900016 1.963879 1.891936 2.178200 2.081137 2.248085 1.631990 2.343649 2.404908 2.277501 2.382702 2.382314 2.231877 1.720095 1.935558 2.191614 2.469489 2.529910 2.275711 2.870165 2.166998 2.505603 1.998155 2.243919 2.004591 2.381050 2.444205 2.259772 2.711315 2.458718 2.266979 2.420714 2.873805 2.809659 2.953360 2.940721 2.962630 2.883003 2.975106 2.870399 2.970055 2.992261 2.818851 2.792564 2.769318 2.680042 2.642729 2.697884 2.639360 2.633042 2.746574 3.110991 3.072655 2.905965 2.787675 3.523575 2.880493 2.951803 3.562164 3.252482 57.410810 57.399638 57.399239 57.417388 57.410053 57.402812 57.411594 57.394129 57.385001 57.390672 57.390348 57.396779 57.385491 80.073704 80.069355 6.093510454419D+02 PT1650.500S 2017-08-27T02:48:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.084022 -0.064892 -0.179595 -0.460928 -0.428356 0.253280 -0.552559 0.274475 -0.371243 -0.394825 -0.203158 -0.256357 -0.249247 -0.247891 -0.373524 0.227274 0.227668 0.235297 0.221487 0.214490 0.230367 0.230171 0.252851 0.242674 0.273009 0.259023 0.236433 0.234792 0.253304 0.00000 -9.92232 -9.92203 -9.91114 -9.90995 -9.90991 -9.90939 -9.90895 -9.90867 -9.90835 -9.90797 -0.93176 -0.81845 -0.78534 -0.74416 -0.70401 -0.67952 -0.67397 -0.65462 -0.59306 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1.07026 1.08697 1.08993 1.11972 1.13345 1.15797 1.16582 1.19143 1.21464 1.23839 1.25487 1.29339 1.31851 1.38374 1.42041 1.47886 1.49304 1.51308 22.31214 22.42416 22.47354 22.51799 22.56646 22.57896 22.60938 22.64482 22.65934 22.66738 22.69710 22.71599 22.79073 31.46903 31.52436 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 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 -14.05444 -13.97832 -9.96354 -9.94275 -9.92379 -9.92232 -9.92203 -9.91114 -9.90995 -9.90991 -9.90939 -9.90895 -9.90867 -9.90835 -9.90797 -0.93176 -0.81845 -0.78534 -0.74416 -0.70401 -0.67952 -0.67397 -0.65462 -0.59306 -0.56148 -0.55306 -0.53828 -0.51693 -0.50172 -0.48431 -0.45467 -0.43162 -0.42589 -0.40626 -0.39884 -0.38872 -0.38380 -0.37822 -0.36986 -0.36212 -0.35518 -0.34971 -0.34348 -0.32116 -0.31517 -0.30686 -0.29351 -0.28601 -0.23829 -0.22524 -0.22065 -0.20495 -0.20064 -0.04735 -0.04210 -0.01358 0.02356 0.06901 0.07330 0.09555 0.09746 0.10305 0.10462 0.10984 0.12080 0.12683 0.13210 0.13698 0.14585 0.15153 0.15645 0.16043 0.16595 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.15927 0.83100 0.83625 0.69181 0.99657 1.08682 0.99173 0.12279 0.36113 0.06055 1.15987 0.83029 0.89289 0.76790 1.08824 0.88157 0.92262 0.27578 0.27154 0.01051 1.17434 0.81400 0.72916 0.62986 0.78992 0.87889 0.93263 -0.00138 0.06718 0.14331 1.17428 0.81421 0.72351 0.63335 0.89259 0.85743 0.91461 0.12287 0.10718 0.19267 1.17428 0.81426 0.72104 0.63764 0.84978 0.90420 0.90759 0.04396 0.18475 0.18031 1.17436 0.81381 0.74786 0.46329 0.88552 0.91298 0.79326 -0.08330 -0.09806 0.17582 1.17425 0.81419 0.72166 0.66040 0.90609 0.86134 0.91113 0.18716 0.10672 0.20216 1.17440 0.81384 0.75269 0.44385 0.90483 0.90355 0.77075 -0.14124 -0.06519 0.17336 1.17437 0.81400 0.75180 0.55336 0.93111 0.91775 0.76927 0.15483 0.04307 0.24277 1.17438 0.81403 0.75105 0.55373 0.91702 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0.218721 0.207686 0.224650 0.227991 0.259765 0.234323 0.275190 0.255654 0.232381 0.229687 0.250651 0.00000 -1.81129166e+00 7.97743009e-01 -1.31189178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6038 2.0277 -0.3334 5.0416 -104.9508 -82.5939 -85.4339 2.6385 -0.5952 1.8628 -13.9579 8.3990 5.5589 2.6385 -0.5952 1.8628 -123.5362 -17.8547 2.4451 -16.0859 5.6340 -26.9403 17.4422 1.0462 0.2742 8.0699 -3173.9472 -1204.7240 -293.8164 89.6838 -90.9486 53.6586 -34.0740 -24.8839 -17.4191 -666.3352 -507.0706 -275.0672 37.3968 -9.7361 -9.5118 0 -612.4505768 6.222E-9 5.731E-5 -10.3773591,6.2444296,4.1329295,1.9616659,-0.4425138,1.3849806 C01 [X(C13H14N2)] -1.8112917 0.797743 -0.1311892 @ 0.000094354 -0.000020604 -0.000140225 0.000073056 -0.000220277 -0.000038621 -0.000166290 0.000086930 0.000102017 -0.000015260 0.000005047 0.000004445 0.000059569 -0.000005873 0.000043597 -0.000072602 0.000120633 -0.000071588 0.000015109 -0.000016754 0.000025306 -0.000044081 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AuxInfo=1/0/N:14,13,5,10,7,9,4,15,11,12,8,6,3,2,1/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:29NN2CCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s6s7;s6;s8;s1;s1s2;s9;s10s13;s2s11;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000124205 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:14,13,5,10,7,9,4,15,11,12,8,6,3,2,1/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:29NN2CCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s6s7;s6;s8;s1;s1s2;s9;s10s13;s2s11;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16682.inp" -scrdir="/scratch/" chk=000124205-Freq.chk nprocshared=12 mem=21GB #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 000124205 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000230 0.000061 0.014440 0.003620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.260826e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 941.4831398209 178 416 178 53 53 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 29 29 29 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 0 184.15249999999997 AuxInfo=1/0/N:14,13,5,10,7,9,4,15,11,12,8,6,3,2,1/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:29NN2CCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s6s7;s6;s8;s1;s1s2;s9;s10s13;s2s11;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272665 0.000000 1.482096 3.697522 0.000000 2.497240 4.525399 1.547565 0.000000 3.849014 5.981764 2.533091 1.542023 0.000000 2.506412 4.665700 1.537936 2.567860 2.920070 0.000000 4.336540 6.596905 3.026727 2.529398 1.543483 2.581201 0.000000 3.758877 5.989836 2.578739 2.907923 2.560048 1.423652 1.527146 0.000000 2.920793 4.636331 2.553455 3.868958 4.329324 1.418565 3.871992 2.455224 0.000000 4.897658 7.020668 3.868451 4.319686 3.857931 2.446217 2.542068 1.418859 2.804991 0.000000 1.401533 2.303527 2.579677 3.244899 4.632863 3.157625 4.874174 4.260721 3.363279 5.235760 0.000000 1.394804 1.348293 2.566196 3.522431 4.874691 3.684912 5.570245 5.007243 3.848175 6.120389 2.244575 0.000000 4.298533 5.918131 3.860434 5.018562 5.202537 2.462726 4.374826 2.848264 1.409258 2.440003 4.546047 5.224657 0.000000 5.126049 7.003274 4.377940 5.201248 5.012570 2.840952 3.852453 2.467931 2.440427 1.409652 5.365648 6.222949 1.414652 0.000000 2.232823 1.405924 3.679126 4.374240 5.846783 4.396553 6.229638 5.601417 4.372139 6.544339 1.397361 2.185325 5.539068 6.530201 0.000000 2.070406 3.918242 1.110298 2.161502 2.830254 2.154145 3.543144 3.140563 2.950168 4.359818 3.408795 2.604116 4.233262 4.808582 4.266819 0.000000 2.706125 4.606508 2.182167 1.107478 2.180813 2.913019 2.739024 3.135675 4.130474 4.441506 2.943924 3.868720 5.192573 5.320954 4.135511 3.075388 0.000000 2.757826 4.376879 2.174650 1.105255 2.199902 3.504875 3.501284 3.971366 4.704820 5.389566 3.593596 3.397183 5.950289 6.236878 4.455191 2.428273 1.780804 0.000000 4.671787 6.681803 3.496421 2.186130 1.105575 3.981436 2.185126 3.502583 5.398720 4.704073 5.347307 5.642280 6.241838 5.952145 6.516677 3.788777 2.556217 2.504411 0.000000 4.145944 6.205067 2.743506 2.179210 1.108772 3.162096 2.186419 2.924725 4.460443 4.133425 5.172977 4.967958 5.331771 5.197767 6.296881 2.590609 3.095292 2.562518 1.778996 0.000000 4.682952 6.870881 3.593088 2.871400 2.172789 3.178421 1.110272 2.158256 4.403012 2.942158 4.927042 5.998843 4.835949 4.240153 6.302162 4.320334 2.640743 3.833628 2.436158 3.084569 0.000000 5.342777 7.609150 3.957485 3.490941 2.190498 3.397709 1.106639 2.164958 4.565314 2.708586 5.951332 6.520380 4.847561 4.085588 7.301029 4.278286 3.793310 4.356512 2.581438 2.468903 1.771082 0.000000 2.596261 3.856547 2.735616 4.216147 4.951195 2.174782 4.752645 3.444751 1.096113 3.901074 3.040640 3.195826 2.172113 3.433492 3.750858 2.993117 4.499812 4.866490 6.011890 5.027636 5.274632 5.513091 0.000000 5.857413 8.027549 4.747495 4.936606 4.199443 3.437221 2.719385 2.172308 3.902429 1.097443 6.164257 7.112799 3.434329 2.173280 7.509487 5.225138 5.004344 6.001019 4.862206 4.498951 2.955362 2.513796 4.998513 0.000000 2.182730 3.370678 2.882601 3.314086 4.528831 3.067037 4.488003 3.893492 3.346267 4.743386 1.086591 3.280325 4.315830 4.932441 2.272912 3.897319 2.735899 3.893474 5.194254 5.236662 4.342617 5.568236 3.316215 5.586783 0.000000 2.182686 2.169747 2.870780 3.815525 4.991971 4.051758 5.837812 5.337431 4.248931 6.469587 3.285066 1.088179 5.614333 6.597745 3.245110 2.460459 4.411072 3.534741 5.756432 4.849810 6.420445 6.681623 3.609129 7.445194 4.274267 0.000000 4.940672 6.238858 4.728242 5.991661 6.265437 3.452313 5.470206 3.943644 2.175365 3.436270 5.088265 5.691624 1.095401 2.183492 5.886532 5.029502 6.150640 6.871859 7.316166 6.353914 5.908509 5.921885 2.500951 4.343919 4.922355 6.076757 0.000000 6.190338 7.995487 5.473533 6.263917 5.983399 3.936609 4.718941 3.457134 3.436392 2.177116 6.355144 7.264303 2.183213 1.095677 7.482816 5.879209 6.344479 7.311389 6.872914 6.152556 5.028407 4.789301 4.342642 2.503495 5.866479 7.637557 2.521345 0.000000 3.297068 2.177144 4.711261 5.314489 6.786813 5.315554 7.093655 6.458681 5.192922 7.311158 2.240988 3.218137 6.231231 7.224184 1.087588 5.347001 4.929318 5.393837 7.402046 7.309111 7.050394 8.179792 4.562800 8.252823 2.800240 4.238880 6.476659 8.110911 0.000000 C13H14N2 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 0 184.15249999999997 AuxInfo=1/0/N:14,13,5,10,7,9,4,15,11,12,8,6,3,2,1/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:29NN2CCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s6s7;s6;s8;s1;s1s2;s9;s10s13;s2s11;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0150603 0.4638898 0.3507190 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= 7021 NPrTT= 35868 LenC2= 6615 LenP2D= 22697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.00D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -612.232693800164 -612.274534588488 -0.041840788324 -612.390865850085 -0.116331261597 -611.945046322367 0.445819527719 -612.401298949713 -0.456252627346 -612.449762392045 -0.048463442332 -612.450287784413 -0.000525392368 -612.450358849365 -0.000071064952 -612.450366366920 -0.000007517555 -612.450585331257 -0.000218964337 -612.450585469905 -0.000000138648 -612.450585539804 -0.000000069899 -612.450585649843 -0.000000110039 -612.450585653686 -0.000000003843 -612.450585653942 -0.000000000256 -612.450585653969 -0.000000000026 -612.450585653955 0.000000000014 -612.450585654 17 6.093509762853e+02 -3.305034423760e+03 1.141749722000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129891086. IVT= 117160 IEndB= 117160 NGot= 2818572288 MDV= 2691548783 LenX= 2691548783 LenY= 2691516658 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782506. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.36D-15 1.11D-09 XBig12= 2.80D+02 6.75D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.36D-15 1.11D-09 XBig12= 6.88D+01 1.56D+00. 87 vectors produced by pass 2 Test12= 7.36D-15 1.11D-09 XBig12= 4.17D-01 6.13D-02. 87 vectors produced by pass 3 Test12= 7.36D-15 1.11D-09 XBig12= 2.38D-04 1.99D-03. 53 vectors produced by pass 4 Test12= 7.36D-15 1.11D-09 XBig12= 3.06D-08 2.57D-05. 6 vectors produced by pass 5 Test12= 7.36D-15 1.11D-09 XBig12= 3.62D-12 2.24D-07. 3 vectors produced by pass 6 Test12= 7.36D-15 1.11D-09 XBig12= 1.13D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.514 3.650 144.669 9.913 -1.579 102.891 310.915 16.517 257.070 34.029 -2.845 196.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1361.800S 2017-08-27T02:50:15.000+02:00 -14.05443 -13.97832 -9.96354 -9.94275 -9.92378 -9.92233 -9.92204 -9.91114 -9.90995 -9.90991 -9.90939 -9.90895 -9.90867 -9.90836 -9.90796 -0.93176 -0.81845 -0.78534 -0.74416 -0.70401 -0.67952 -0.67396 -0.65462 -0.59306 -0.56148 -0.55307 -0.53827 -0.51693 -0.50172 -0.48430 -0.45467 -0.43162 -0.42589 -0.40626 -0.39884 -0.38872 -0.38380 -0.37822 -0.36986 -0.36212 -0.35518 -0.34971 -0.34348 -0.32116 -0.31517 -0.30686 -0.29351 -0.28601 -0.23829 -0.22524 -0.22066 -0.20495 -0.20063 -0.04736 -0.04210 -0.01358 0.02356 0.06901 0.07330 0.09554 0.09746 0.10305 0.10461 0.10985 0.12080 0.12683 0.13210 0.13698 0.14584 0.15153 0.15645 0.16043 0.16596 0.17615 0.17871 0.18663 0.19584 0.20286 0.20666 0.22051 0.22874 0.23799 0.24686 0.25009 0.26114 0.27206 0.27859 0.28607 0.29699 0.31047 0.31892 0.32452 0.33323 0.33378 0.33972 0.34692 0.34842 0.35975 0.37061 0.37880 0.38280 0.38711 0.39783 0.40519 0.40866 0.41817 0.42539 0.43051 0.43806 0.44609 0.45923 0.46564 0.47337 0.49037 0.49496 0.51117 0.53094 0.54377 0.55769 0.57106 0.58343 0.61072 0.61496 0.62471 0.63515 0.65232 0.68619 0.71065 0.73263 0.74792 0.77190 0.78644 0.79309 0.81175 0.84570 0.87867 0.90220 0.92224 0.93132 0.95772 0.96384 0.97796 0.99484 1.01673 1.02752 1.07026 1.08697 1.08992 1.11972 1.13345 1.15797 1.16582 1.19143 1.21464 1.23839 1.25487 1.29339 1.31851 1.38375 1.42040 1.47888 1.49304 1.51308 22.31213 22.42417 22.47354 22.51799 22.56646 22.57895 22.60938 22.64483 22.65935 22.66738 22.69710 22.71598 22.79072 31.46903 31.52436 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.137876 -0.101232 -0.157917 -0.432674 -0.417742 0.214369 -0.545153 0.269352 -0.352338 -0.378484 -0.179897 -0.216558 -0.253972 -0.247460 -0.348522 0.223431 0.217718 0.228301 0.218713 0.207667 0.224639 0.227987 0.259762 0.234317 0.275214 0.255646 0.232361 0.229686 0.250661 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 N N C C C C C C C C C C C C C -0.137876 -0.101232 0.065513 0.013345 0.008639 0.214369 -0.092527 0.269352 -0.092576 -0.144167 0.095317 0.039088 -0.021610 -0.017773 -0.097861 0.00000 1.83779529e+00 7.35641601e-01 1.27167928e-01 1.75514032e+02 3.64990285e+00 1.44668808e+02 9.91287726e+00 -1.57867190e+00 1.02890736e+02 -2.4853 -0.0008 -0.0006 -0.0003 6.7266 11.4270 43.1898 54.9835 77.5313 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.1522 54.9372 77.5176 129.7735 160.2811 258.2751 265.2006 287.5211 310.4701 391.1762 434.3815 441.7220 458.2285 502.3669 579.4369 612.8010 639.9291 655.8366 693.7780 734.0921 750.7899 752.1788 773.8668 784.3330 806.2842 844.9199 865.7599 880.5531 881.7262 902.1298 926.6865 961.7736 992.6169 1004.7268 1012.8113 1040.1421 1051.1346 1070.1900 1100.6383 1107.6018 1114.2244 1144.4995 1173.5882 1178.7193 1202.9421 1210.9434 1215.8409 1232.5122 1245.7691 1259.4911 1279.2473 1310.8608 1327.7358 1333.8338 1342.5835 1350.6946 1376.9825 1383.5421 1439.0685 1446.8018 1455.6435 1470.3746 1472.3377 1475.5015 1487.5195 1589.1466 1613.9974 2960.5739 2967.6287 2981.5797 2993.8813 3025.6748 3049.2868 3059.3777 3114.0433 3128.2301 3141.6098 3161.7848 3223.1842 3225.2428 3252.4139 4.4997 3.5993 4.2973 2.8977 3.3130 3.7445 4.8828 1.8847 5.4783 3.8793 3.1655 3.1858 3.1591 3.9150 2.7184 4.0002 3.4894 3.3706 3.4905 1.3059 1.4540 4.1741 1.3887 2.2404 2.8984 1.4080 1.5864 5.7433 1.4228 2.2825 2.3809 1.3954 1.3262 2.8107 2.9054 2.4110 1.6263 1.9460 1.9837 1.7293 1.9379 1.3648 1.3764 1.2113 1.8508 1.8863 1.6502 2.6039 1.2991 1.9677 1.3207 1.4583 2.9722 1.5515 1.9103 1.5116 3.9964 2.5299 2.3447 2.7481 1.1394 2.9449 1.1096 1.2014 2.3101 6.9034 6.3009 1.0651 1.0825 1.0645 1.0614 1.0945 1.0988 1.1035 1.0874 1.0875 1.0937 1.1006 1.0916 1.0967 1.1090 0.0049 0.0064 0.0152 0.0288 0.0501 0.1472 0.2023 0.0918 0.3111 0.3497 0.3519 0.3662 0.3908 0.5821 0.5378 0.8851 0.8419 0.8542 0.9899 0.4146 0.4829 1.3914 0.4900 0.8120 1.1102 0.5922 0.7006 2.6237 0.6517 1.0945 1.2047 0.7605 0.7699 1.6717 1.7559 1.5368 1.0587 1.3131 1.4159 1.2499 1.4175 1.0533 1.1170 0.9916 1.5779 1.6297 1.4373 2.3305 1.1879 1.8391 1.2734 1.4764 3.0871 1.6263 2.0288 1.6248 4.4645 2.8533 2.8609 3.3892 1.4224 3.7512 1.4172 1.5411 3.0117 10.2716 9.6707 5.5004 5.6171 5.5756 5.6051 5.9036 6.0193 6.0851 6.2130 6.2702 6.3598 6.4826 6.6816 6.7215 6.9115 2.6883 0.5864 0.2092 0.1004 0.0973 5.8069 1.7458 0.6427 0.2320 0.6261 3.4446 5.9062 0.1502 0.7061 1.0184 1.5723 4.4777 22.1076 1.5663 18.1613 52.8144 9.8193 76.5164 12.3441 8.7949 1.7143 4.4726 11.6024 2.9351 4.6614 6.9301 1.3447 0.0461 0.8994 22.7833 4.1482 34.2956 2.1391 3.0283 10.0800 2.1805 5.1175 1.3336 1.0883 1.1122 14.2409 16.0096 17.3859 3.0176 28.4228 3.7431 7.1065 3.4441 3.1043 3.0364 0.3598 7.2743 21.6383 8.3703 42.0027 10.3850 7.6969 9.3514 9.7517 22.7689 1.6778 1.8669 25.4254 8.7382 31.0228 26.9924 35.4456 53.2723 37.0857 10.4871 1.7325 25.6144 27.3519 5.8931 0.4165 2.0999 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.07 -0.04 -0.10 0.25 0.11 0.00 -0.07 -0.07 -0.04 -0.04 -0.11 -0.04 -0.03 -0.06 0.02 -0.03 -0.03 -0.06 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