Gaussian 09 GINC-KIMIK2032 CBGUSER 000102892 EM64L-G09RevD.01 30-Jul-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 192.1298999999999 0 1 AuxInfo=1/0/N:14,15,8,6,7,12,13,9,5,11,10,4,3,2,1/E:(1,2)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s4;s1s3s9;s2s4s5;s9;s12;s13;s13;s5;s6;s6;s7;s7;s9;s8;s8;s12;s12;s4;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12563.inp" -scrdir="/scratch/" chk=000102892.chk nprocshared=4 mem=7GB #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 000102892 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 10 11 5 7 10 9 11 26 6 11 16 8 17 18 8 19 20 22 23 10 12 21 13 24 25 14 15 27 28 29 30 31 32 33 1.2296 1.2285 1.4548 1.4528 1.3819 1.459 1.3856 1.0147 1.5243 1.5119 1.0948 1.527 1.097 1.0942 1.5225 1.0938 1.0952 1.0967 1.0934 1.5218 1.5206 1.0956 1.5391 1.096 1.0983 1.5294 1.5305 1.0973 1.0943 1.0949 1.0956 1.0918 1.0981 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 7 9 9 11 3 3 3 6 6 11 5 5 5 8 8 17 3 3 3 8 8 19 6 6 6 7 7 22 4 4 4 10 10 12 1 1 3 2 2 4 9 9 9 13 13 24 12 12 12 14 14 15 13 13 13 28 28 29 13 13 13 31 31 32 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 10 10 11 26 26 6 11 16 11 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 22 23 22 23 23 10 12 21 12 21 21 3 9 9 4 5 5 13 24 25 24 25 25 14 15 27 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 111.846 123.3432 124.4632 123.7839 118.277 117.8413 103.7133 108.3606 108.7649 114.6528 111.088 109.9228 102.657 111.3373 112.4372 109.9121 112.556 107.9245 104.3529 110.9077 107.5989 113.2509 111.6375 108.902 103.3621 109.5864 113.0445 109.893 112.6936 108.1821 108.8173 112.7818 105.8026 112.1917 105.8702 110.9537 124.8355 121.6717 113.3521 123.5366 122.9961 113.1654 113.638 111.3577 108.7239 108.9391 108.5091 105.3023 112.3781 109.889 107.4961 109.745 108.664 108.5658 112.6511 110.7953 110.0717 108.3463 107.1551 107.6271 114.1408 108.1769 112.6134 104.4738 110.8478 105.8767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 7 7 7 10 10 10 5 5 5 10 10 10 5 5 7 7 11 11 11 26 26 26 9 9 26 26 3 3 3 11 11 11 16 16 16 3 3 6 6 16 16 5 5 5 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 12 12 21 21 4 4 4 10 10 10 21 21 21 9 9 9 24 24 24 25 25 25 12 12 12 15 15 15 27 27 27 12 12 12 14 14 14 27 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 11 16 6 11 16 8 19 20 8 19 20 1 9 1 9 10 12 21 10 12 21 2 5 2 5 8 17 18 8 17 18 8 17 18 2 4 2 4 2 4 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 1 3 1 3 1 3 13 24 25 13 24 25 13 24 25 14 15 27 14 15 27 14 15 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 -15.8821 -138.1158 102.4158 170.6214 48.3877 -71.0807 -7.6386 -129.9112 111.0772 165.7715 43.4989 -75.5127 164.6219 -11.1114 -8.0524 176.2143 44.3879 -80.7759 157.7595 -139.2914 95.5447 -25.9199 166.6198 -7.2297 -9.7158 176.4348 32.5832 -84.9635 153.7862 150.5363 32.9896 -88.2607 -84.0959 158.3574 37.1071 149.0448 -37.0677 33.7579 -152.3546 -92.217 81.6705 -37.3452 79.7668 -159.4838 81.2083 -161.6797 -40.9303 -158.4667 -41.3548 79.3946 27.9437 -88.9523 150.3169 148.665 31.769 -88.9618 -87.9851 155.1189 34.388 150.5831 -33.5315 -83.9085 91.9769 37.2561 -146.8586 -59.9115 63.563 179.1416 176.7794 -59.7461 55.8325 58.5853 -177.9402 -62.3615 -57.2792 65.2328 -176.7943 177.9369 -59.5512 58.4218 63.788 -173.7 -55.727 68.5217 -53.0333 -171.9562 -54.0716 -175.6266 65.4505 -172.6462 65.7988 -53.1241 -88.6973 155.4901 38.8311 35.3594 -80.4532 162.8878 153.9946 38.1821 -78.4769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7516 LenP2D= 25360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.82D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00239 0.00273 0.00497 0.00573 0.00615 0.00828 0.01057 0.01098 0.01340 0.02400 0.02702 0.03102 0.03359 0.03554 0.04001 0.04441 0.04780 0.04812 0.04888 0.05005 0.05148 0.05239 0.05339 0.05457 0.05533 0.05570 0.05622 0.05692 0.05746 0.06044 0.06549 0.06660 0.06852 0.07051 0.07167 0.08552 0.08812 0.09190 0.10810 0.12514 0.15275 0.15533 0.15823 0.15912 0.15999 0.16019 0.16080 0.16142 0.16583 0.17825 0.18423 0.18848 0.20125 0.21782 0.23491 0.24764 0.24989 0.26525 0.27764 0.28505 0.28830 0.29276 0.29388 0.29683 0.29871 0.30829 0.33323 0.33745 0.33900 0.33977 0.34007 0.34042 0.34081 0.34162 0.34190 0.34239 0.34250 0.34283 0.34327 0.34343 0.34373 0.34424 0.34433 0.34791 0.36430 0.36734 0.39390 0.45143 0.45466 0.47739 0.85053 0.91443 RFO step: Lambda=-1.81056289D-08. 1 2 3 0.00154581 0.00000108 0.00000000 0.00000066 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.40278 2.39559 2.80949 2.81066 2.59041 2.80287 2.60728 1.93459 2.92080 2.89908 2.10331 2.93269 2.08671 2.07981 2.93294 2.08611 2.09026 2.08933 2.08303 2.91639 2.95365 2.08753 2.94192 2.09457 2.09284 2.92578 2.92636 2.09886 2.09114 2.08855 2.08925 2.09451 2.08909 2.08950 1.95924 2.17933 2.14240 2.19528 2.06368 2.01856 1.79630 1.96833 1.91879 2.00626 1.90493 1.86825 1.79054 1.91055 1.95441 1.94184 1.98209 1.88349 1.80650 1.93060 1.90578 1.98042 1.96564 1.87422 1.82385 1.92124 1.96402 1.92139 1.95226 1.88123 1.94213 1.98296 1.88076 1.92609 1.82507 1.89895 2.15154 2.11178 2.01983 2.15060 2.13031 2.00210 2.02165 1.88748 1.87841 1.91551 1.88149 1.87386 1.94973 1.98466 1.84285 1.93512 1.87262 1.87119 1.95048 1.94239 1.93205 1.87591 1.87252 1.88750 1.94397 1.92793 1.95246 1.86000 1.89165 1.88438 -0.36102 -2.53312 1.66665 2.71066 0.53856 -1.54486 -0.04024 -2.16723 2.05704 -3.11363 1.04256 -1.01635 3.11145 -0.02167 -0.10709 3.04298 0.57339 -1.61329 2.56463 -2.68764 1.40887 -0.69640 3.05612 -0.06573 0.03124 -3.09061 0.60645 -1.45704 2.73808 2.75342 0.68993 -1.39813 -1.43110 2.78860 0.70053 2.68286 -0.47822 0.63089 -2.53019 -1.48786 1.63424 -0.64506 1.41756 -2.76690 1.39620 -2.82436 -0.72564 -2.75780 -0.69519 1.40354 0.42638 -1.63614 2.55596 2.51967 0.45715 -1.63394 -1.62960 2.59107 0.49998 2.64190 -0.50796 -1.42321 1.71011 0.61616 -2.53370 -1.46749 0.69016 2.70950 2.62048 -1.50506 0.51428 0.62751 2.78516 -1.47869 -1.21617 0.99038 3.03699 2.92407 -1.15256 0.89404 0.88837 3.09492 -1.14166 1.12778 -0.96966 -3.06931 -1.10555 3.08021 0.98055 3.13962 1.04219 -1.05747 -1.24966 2.97005 0.87042 0.96455 -1.09893 3.08463 3.00344 0.93996 -1.15966 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00007 0.00006 -0.00001 0.00005 0.00000 0.00003 -0.00009 -0.00001 0.00002 0.00005 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00008 0.00001 -0.00011 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00001 0.00007 -0.00009 0.00019 0.00006 -0.00014 -0.00007 -0.00002 -0.00004 0.00003 0.00005 -0.00010 0.00000 0.00003 -0.00002 -0.00005 0.00006 0.00000 0.00005 -0.00004 -0.00002 0.00004 0.00002 0.00001 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0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00002 -0.00002 -0.00003 -0.00001 0.00006 0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00006 0.00005 -0.00005 0.00006 0.00003 -0.00010 -0.00003 0.00006 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00001 0.00002 -0.00004 -0.00001 0.00005 -0.00006 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00008 0.00009 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00005 -0.00001 -0.00001 0.00008 -0.00006 0.00003 -0.00004 0.00016 0.00000 -0.00004 0.00003 -0.00013 -0.00004 0.00006 0.00001 -0.00005 -0.00001 -0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00006 0.00003 -0.00001 0.00012 0.00008 0.00016 0.00049 0.00045 0.00054 -0.00012 -0.00017 -0.00018 -0.00048 -0.00053 -0.00054 -0.00016 -0.00034 0.00025 0.00006 -0.00029 -0.00045 -0.00038 0.00030 0.00015 0.00021 0.00024 0.00043 -0.00033 -0.00015 -0.00006 -0.00009 -0.00011 -0.00013 -0.00015 -0.00018 -0.00006 -0.00008 -0.00011 -0.00026 -0.00045 -0.00028 -0.00046 -0.00036 -0.00055 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00003 0.00007 0.00009 0.00005 0.00006 0.00008 0.00003 0.00010 0.00012 0.00008 0.00005 0.00023 0.00014 0.00032 0.00015 0.00033 0.00012 0.00003 0.00002 0.00000 -0.00009 -0.00010 0.00001 -0.00007 -0.00008 0.00001 0.00018 0.00011 0.00007 0.00024 0.00017 0.00012 0.00029 0.00022 -0.00040 -0.00043 -0.00043 -0.00055 -0.00058 -0.00057 -0.00044 -0.00047 -0.00047 -0.00019 -0.00024 -0.00019 0.00004 -0.00001 0.00004 -0.00012 -0.00017 -0.00012 -0.00001 -0.00001 0.00006 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00006 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00001 -0.00009 0.00012 0.00004 0.00000 0.00006 0.00006 -0.00018 -0.00004 0.00008 0.00009 0.00000 0.00003 0.00001 0.00000 0.00003 -0.00006 -0.00001 -0.00001 -0.00004 0.00002 0.00007 -0.00008 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00008 -0.00007 -0.00001 -0.00004 0.00002 0.00006 0.00000 -0.00006 0.00003 0.00010 -0.00014 0.00018 0.00005 -0.00006 -0.00013 0.00001 -0.00007 0.00018 0.00005 -0.00014 0.00003 -0.00011 -0.00006 0.00000 0.00007 -0.00004 0.00004 -0.00007 0.00000 0.00001 0.00000 -0.00003 0.00008 -0.00005 0.00000 0.00045 0.00042 0.00056 0.00100 0.00097 0.00111 -0.00048 -0.00053 -0.00056 -0.00100 -0.00106 -0.00109 -0.00023 -0.00045 0.00037 0.00015 -0.00032 -0.00037 -0.00039 0.00077 0.00072 0.00069 0.00057 0.00086 -0.00049 -0.00019 -0.00023 -0.00029 -0.00029 -0.00037 -0.00043 -0.00043 -0.00025 -0.00030 -0.00030 -0.00080 -0.00109 -0.00080 -0.00109 -0.00096 -0.00125 -0.00004 -0.00006 -0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00005 -0.00003 0.00029 0.00032 0.00028 0.00027 0.00030 0.00026 0.00031 0.00034 0.00030 -0.00015 0.00007 -0.00005 0.00017 -0.00006 0.00016 0.00117 0.00117 0.00108 0.00111 0.00111 0.00102 0.00115 0.00115 0.00106 0.00116 0.00141 0.00128 0.00106 0.00131 0.00118 0.00121 0.00146 0.00133 0.00092 0.00081 0.00080 0.00067 0.00057 0.00056 0.00078 0.00068 0.00067 -0.00065 -0.00075 -0.00073 -0.00033 -0.00043 -0.00041 -0.00047 -0.00057 -0.00056 2.40278 2.39558 2.80954 2.81064 2.59043 2.80288 2.60728 1.93459 2.92075 2.89914 2.10332 2.93269 2.08670 2.07981 2.93292 2.08610 2.09027 2.08933 2.08303 2.91644 2.95370 2.08752 2.94191 2.09456 2.09283 2.92584 2.92642 2.09886 2.09114 2.08854 2.08925 2.09446 2.08909 2.08949 1.95925 2.17924 2.14252 2.19533 2.06368 2.01862 1.79636 1.96815 1.91875 2.00634 1.90502 1.86825 1.79057 1.91056 1.95441 1.94187 1.98203 1.88348 1.80650 1.93056 1.90580 1.98049 1.96556 1.87425 1.82383 1.92123 1.96401 1.92139 1.95228 1.88126 1.94215 1.98304 1.88069 1.92608 1.82503 1.89896 2.15160 2.11178 2.01978 2.15063 2.13041 2.00196 2.02183 1.88753 1.87835 1.91539 1.88150 1.87379 1.94992 1.98471 1.84271 1.93515 1.87251 1.87114 1.95048 1.94246 1.93200 1.87595 1.87245 1.88750 1.94398 1.92793 1.95243 1.86008 1.89159 1.88438 -0.36057 -2.53270 1.66721 2.71166 0.53953 -1.54374 -0.04072 -2.16777 2.05647 -3.11463 1.04150 -1.01744 3.11121 -0.02212 -0.10673 3.04313 0.57307 -1.61366 2.56424 -2.68687 1.40958 -0.69570 3.05669 -0.06486 0.03076 -3.09080 0.60622 -1.45732 2.73780 2.75305 0.68951 -1.39856 -1.43135 2.78829 0.70023 2.68206 -0.47931 0.63009 -2.53128 -1.48882 1.63299 -0.64510 1.41750 -2.76695 1.39620 -2.82438 -0.72564 -2.75784 -0.69524 1.40351 0.42667 -1.63582 2.55623 2.51994 0.45745 -1.63368 -1.62929 2.59141 0.50027 2.64176 -0.50789 -1.42326 1.71028 0.61611 -2.53354 -1.46632 0.69134 2.71058 2.62158 -1.50395 0.51530 0.62866 2.78631 -1.47763 -1.21500 0.99179 3.03827 2.92514 -1.15125 0.89523 0.88958 3.09638 -1.14033 1.12869 -0.96884 -3.06851 -1.10487 3.08078 0.98110 3.14041 1.04287 -1.05680 -1.25031 2.96930 0.86969 0.96422 -1.09936 3.08422 3.00297 0.93939 -1.16022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.006535 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.303612e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 10 11 5 7 10 9 11 26 6 11 16 8 17 18 8 19 20 22 23 10 12 21 13 24 25 14 15 27 28 29 30 31 32 33 1.2715 1.2677 1.4867 1.4873 1.3708 1.4832 1.3797 1.0237 1.5456 1.5341 1.113 1.5519 1.1042 1.1006 1.552 1.1039 1.1061 1.1056 1.1023 1.5433 1.563 1.1047 1.5568 1.1084 1.1075 1.5483 1.5486 1.1107 1.1066 1.1052 1.1056 1.1084 1.1055 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 7 9 9 11 3 3 3 6 6 11 5 5 5 8 8 17 3 3 3 8 8 19 6 6 6 7 7 22 4 4 4 10 10 12 1 1 3 2 2 4 9 9 9 13 13 24 12 12 12 14 14 15 13 13 13 28 28 29 13 13 13 31 31 32 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 10 10 11 26 26 6 11 16 11 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 22 23 22 23 23 10 12 21 12 21 21 3 9 9 4 5 5 13 24 25 24 25 25 14 15 27 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 112.2564 124.8666 122.7506 125.7804 118.2404 115.6551 102.9203 112.7772 109.9387 114.9501 109.1445 107.0429 102.5907 109.4667 111.9792 111.2594 113.5651 107.916 103.5051 110.6152 109.193 113.4698 112.623 107.3848 104.4991 110.0789 112.5301 110.0874 111.8564 107.7866 111.2761 113.6153 107.7596 110.3568 104.5688 108.8016 123.2743 120.996 115.7279 123.2203 122.0578 114.7119 115.8319 108.1448 107.625 109.7509 107.8014 107.3645 111.7114 113.7127 105.5875 110.8743 107.2934 107.2114 111.7542 111.2905 110.6981 107.4816 107.2872 108.1459 111.3814 110.4622 111.8677 106.5704 108.3834 107.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 7 7 7 10 10 10 5 5 5 10 10 10 5 5 7 7 11 11 11 26 26 26 9 9 26 26 3 3 3 11 11 11 16 16 16 3 3 6 6 16 16 5 5 5 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 12 12 21 21 4 4 4 10 10 10 21 21 21 9 9 9 24 24 24 25 25 25 12 12 12 15 15 15 27 27 27 12 12 12 14 14 14 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 11 16 6 11 16 8 19 20 8 19 20 1 9 1 9 10 12 21 10 12 21 2 5 2 5 8 17 18 8 17 18 8 17 18 2 4 2 4 2 4 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 1 3 1 3 1 3 13 24 25 13 24 25 13 24 25 14 15 27 14 15 27 14 15 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 -20.6848 -145.1368 95.492 155.3094 30.8574 -88.5138 -2.3056 -124.1734 117.8595 -178.3978 59.7343 -58.2327 178.2728 -1.2414 -6.1361 174.3498 32.8526 -92.4348 146.9425 -153.9904 80.7221 -39.9005 175.1029 -3.7658 1.79 -177.0787 34.7471 -83.4821 156.8807 157.7594 39.5302 -80.107 -81.9961 159.7747 40.1375 153.7168 -27.3999 36.1474 -144.9693 -85.2481 93.6352 -36.9595 81.2199 -158.5319 79.9964 -161.8242 -41.5759 -158.0106 -39.8312 80.417 24.4298 -93.7438 146.4456 144.3664 26.1928 -93.6179 -93.3692 148.4572 28.6466 151.37 -29.1039 -81.5438 97.9823 35.3035 -145.1704 -84.0808 39.5434 155.2429 150.1424 -86.2334 29.466 35.9535 159.5777 -84.7229 -69.6813 56.7448 174.0066 167.5371 -66.0368 51.225 50.8999 177.326 -65.4122 64.6168 -55.5572 -175.8587 -63.3431 176.4828 56.1813 179.8872 59.7131 -60.5884 -71.6003 170.1712 49.8714 55.2644 -62.9641 176.7361 172.0845 53.856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:14,15,8,6,7,12,13,9,5,11,10,4,3,2,1/E:(1,2)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s4;s1s3s9;s2s4s5;s9;s12;s13;s13;s5;s6;s6;s7;s7;s9;s8;s8;s12;s12;s4;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.329391 0.000000 2.315831 3.517574 0.000000 3.532699 2.304374 2.654913 0.000000 3.630207 2.412038 1.454812 2.419479 0.000000 4.650089 2.922551 2.343402 3.730954 1.524342 0.000000 2.916646 4.511038 1.452825 4.041670 2.408354 2.392585 0.000000 4.314935 4.346202 2.350637 4.614637 2.382314 1.527006 1.522537 0.000000 2.406888 3.633847 2.427538 1.459049 2.802108 4.255107 3.821990 4.714797 0.000000 1.229646 4.120521 1.381924 2.424301 2.497255 3.678835 2.508512 3.681823 1.521840 0.000000 4.121957 1.228519 2.405792 1.385631 1.511857 2.555758 3.587138 3.724320 2.509419 2.903614 0.000000 3.206637 4.287690 3.271988 2.481817 3.351008 4.862809 4.615765 5.300386 1.520638 2.525172 3.273761 0.000000 4.584247 4.668149 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3.724914 4.931101 2.503238 1.781558 1.790224 0.000000 5.185342 4.618822 5.316263 2.874703 5.217245 6.601145 6.773161 7.485507 2.963107 4.493190 4.106252 2.969500 2.208625 2.779950 1.108366 5.414168 6.646164 7.114819 7.245068 7.044445 2.713715 7.916927 8.391481 3.437833 3.921000 2.235243 3.092592 2.628438 3.820750 3.064420 0.000000 6.328391 5.886059 6.541715 4.319394 6.394188 7.863230 8.007339 8.695883 4.217208 5.710982 5.417227 3.545836 2.194798 2.826148 1.105501 6.317790 8.073807 8.265096 8.327230 8.419344 4.103910 8.952838 9.684322 3.841883 4.347226 3.798534 2.454862 3.249467 3.820546 2.598944 1.774683 0.000000 5.734569 4.294158 5.351036 3.082202 4.911407 6.336678 6.830452 7.288279 3.371649 4.830580 3.909465 2.808760 2.212734 3.524265 1.105718 4.757769 6.614707 6.620011 7.246381 7.357050 3.685261 7.501704 8.288362 2.679304 3.835663 2.671682 2.558934 3.848786 4.385876 3.815586 1.795576 1.788538 0.000000 1.0212673 0.3987047 0.3097088 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7436 LenP2D= 24816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.06D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -688.635872752222 -688.502839828525 0.133032923698 -688.879116262467 -0.376276433942 -688.893089344079 -0.013973081612 -689.026281406774 -0.133192062695 -689.036692292939 -0.010410886165 -689.037286249205 -0.000593956266 -689.037453257922 -0.000167008717 -689.037466250618 -0.000012992697 -689.037608995051 -0.000142744433 -689.037608805992 0.000000189060 -689.037609355422 -0.000000549430 -689.037609462507 -0.000000107085 -689.037609521722 -0.000000059214 -689.037609523420 -0.000000001698 -689.037609523519 -0.000000000100 -689.037609523554 -0.000000000034 -689.037609523529 0.000000000025 -689.037609524 18 6.867348511976e+02 -3.793719926787e+03 1.324384723798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47067608e-01 -8.63120094e-02 -7.05673631e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006833441 0.054119431 0.010991774 -0.006932315 -0.052439496 0.017489076 0.010226037 0.017199158 0.001185629 -0.015389100 -0.006885110 0.008768155 0.001072138 -0.002662351 0.008931568 -0.005602086 -0.010076764 -0.002202463 -0.007431418 0.013995685 0.004656947 -0.005271302 0.000254822 -0.006535591 -0.005573599 -0.002834446 0.012774248 -0.003900057 -0.040903632 -0.017750739 0.023861865 0.031494278 -0.015403114 0.011402216 0.010933603 -0.009724712 -0.010538709 -0.003458042 0.009372967 0.005873124 0.004505481 -0.005200482 0.019900355 -0.013390356 -0.013945976 0.003790525 -0.005939661 -0.010217949 0.002750188 -0.003029061 0.004411545 0.000503476 -0.004609004 -0.001727538 -0.001169345 0.006942106 -0.000946787 -0.006934852 0.004383393 0.006085607 0.004005299 0.006822459 -0.000396797 -0.001452667 0.001769672 -0.006025853 -0.005256903 -0.000080651 0.001292497 -0.005309285 -0.004931232 -0.003637460 -0.000988537 0.007662912 0.000587898 0.001418154 -0.005415311 0.002089130 0.002304586 0.001299923 -0.006163363 -0.002839180 -0.001063588 0.006483875 0.001462972 0.007629578 0.000696431 0.006220456 -0.002460679 0.000696301 -0.003635385 -0.000850283 0.004906521 0.006112070 -0.005155370 -0.002656525 -0.005845278 -0.002827464 0.001115181 0.054119431 0.011875829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -689.060577365493 -689.060625297464 -0.000047931970 -689.060624900859 0.000000396604 -689.060650169879 -0.000025269020 -689.060649571156 0.000000598723 -689.060650479340 -0.000000908184 -689.060650511895 -0.000000032555 -689.060650521165 -0.000000009270 -689.060650522625 -0.000000001460 -689.060650522680 -0.000000000056 -689.060650522704 -0.000000000024 -689.060650523 11 6.856720922592e+02 -3.723437620570e+03 1.289907340390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.738375 -18.731588 -14.039662 -14.035363 -10.008996 -10.000308 -9.962151 -9.960225 -9.940350 -9.914894 -9.914313 -9.912723 -9.907626 -9.893920 -9.887111 -0.956936 -0.944582 -0.877511 -0.851662 -0.743315 -0.733444 -0.697574 -0.684912 -0.622429 -0.614880 -0.584925 -0.581515 -0.539459 -0.510800 -0.500856 -0.476810 -0.460217 -0.447532 -0.418358 -0.410818 -0.403109 -0.398307 -0.389321 -0.381307 -0.367819 -0.361683 -0.356571 -0.346815 -0.344314 -0.338444 -0.329031 -0.323386 -0.322051 -0.311251 -0.303139 -0.295802 -0.291043 -0.284832 -0.227507 -0.221204 -0.201859 -0.197835 -0.032244 -0.027072 0.042976 0.069365 0.076902 0.079518 0.082233 0.093185 0.097427 0.104001 0.112319 0.119184 0.121806 0.125138 0.134720 0.140732 0.144170 0.148456 0.153704 0.159710 0.165754 0.176669 0.181116 0.183663 0.188025 0.196644 0.201067 0.214570 0.218800 0.225582 0.232357 0.234479 0.248019 0.265189 0.272954 0.275331 0.278141 0.288579 0.294506 0.300670 0.313863 0.321771 0.323480 0.329218 0.333552 0.348469 0.352441 0.357969 0.372378 0.385133 0.389275 0.410269 0.412942 0.424011 0.427779 0.435559 0.441194 0.452556 0.466178 0.469193 0.472002 0.488052 0.492556 0.506351 0.519239 0.547689 0.550034 0.597288 0.623500 0.640958 0.674427 0.683581 0.720339 0.762203 0.781908 0.798815 0.823434 0.848671 0.852991 0.865222 0.882084 0.888779 0.896471 0.916460 0.923745 0.943152 0.955226 0.977727 0.995968 1.016739 1.025567 1.032893 1.045960 1.062510 1.084939 1.091969 1.103401 1.107988 1.123291 1.145897 1.160095 1.168095 1.187839 1.218104 1.238524 1.264644 1.302124 1.343678 1.391041 1.421908 1.482452 1.533800 1.690687 1.710613 22.388821 22.449530 22.510006 22.520817 22.579239 22.610431 22.618903 22.628654 22.649112 22.653771 22.673730 31.466501 31.524137 41.557536 41.572068 29.117692 29.117723 22.045138 22.045125 15.957219 15.956094 15.957478 15.957663 15.958749 15.960165 15.957697 15.957149 15.957189 15.957139 15.957113 2.297033 2.485221 2.136006 2.003882 1.483799 1.565691 1.537076 1.569381 1.363151 1.517913 1.547642 1.523668 1.445357 1.348943 1.296714 1.473834 1.194847 1.270261 1.241116 1.191413 1.231494 1.241610 1.100747 1.159827 1.493912 1.318544 2.037071 1.460889 1.294574 1.734620 1.502719 1.312028 1.316763 1.402403 1.164552 1.281987 1.313079 1.389155 2.021711 2.152279 2.230649 2.323156 2.130012 2.130419 1.280901 1.230972 1.291626 1.392903 1.224464 1.242618 1.550290 1.379414 1.253814 1.273034 1.251480 1.275632 1.278428 1.101211 1.244859 1.301519 1.344604 1.319609 1.269644 1.294486 1.289690 1.276438 1.285449 1.383060 1.700266 1.554129 1.427311 1.379498 1.555088 1.478602 1.528970 1.640954 1.430910 1.516472 1.452874 2.135263 1.939819 1.532478 1.542897 1.438149 1.825830 1.495659 1.827147 1.868683 1.610078 1.867385 1.649631 2.300724 1.513053 2.112058 2.285603 2.445498 2.221790 2.425221 2.031822 2.098967 2.291059 2.159618 2.138268 2.155111 2.548856 2.280416 3.081314 1.864707 1.998663 2.091575 2.395834 2.019866 2.136876 2.282349 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13252 0.85919 0.97182 0.86244 1.29093 1.03269 1.05233 0.45295 0.23483 0.37988 1.13252 0.85918 0.97307 0.85991 1.25473 1.03343 1.08708 0.43790 0.22882 0.39493 1.15922 0.83101 0.82515 0.68074 0.97132 0.96032 1.14522 0.10252 0.12274 0.36843 1.15917 0.83114 0.82344 0.71678 1.00316 0.97349 1.13383 0.18024 0.13080 0.39903 1.17435 0.81406 0.73694 0.58041 0.90742 0.76687 0.92934 0.06360 -0.00128 0.16604 1.17429 0.81422 0.72652 0.63548 0.82844 0.89540 0.93944 0.07208 0.11928 0.24606 1.17434 0.81427 0.73651 0.61710 0.76253 0.90545 0.95980 0.03811 0.11172 0.22028 1.17428 0.81425 0.72254 0.64180 0.90471 0.83713 0.92205 0.18308 0.06434 0.20370 1.17435 0.81398 0.73149 0.62388 0.90563 0.76059 0.93372 0.09549 0.00309 0.14844 1.17449 0.81403 0.78572 0.25274 0.87064 0.87008 0.75859 0.10849 0.06607 0.16656 1.17454 0.81411 0.79230 0.22256 0.84782 0.87251 0.76555 0.13276 0.07137 0.17043 1.17433 0.81415 0.72596 0.64184 0.86332 0.93393 0.85228 0.05715 0.21142 0.12153 1.17436 0.81417 0.72495 0.55757 0.85048 0.85022 0.89826 0.05308 0.00622 0.11142 1.17426 0.81434 0.72505 0.69344 0.90704 0.89528 0.90036 0.20436 0.18362 0.19953 1.17426 0.81434 0.72484 0.69663 0.92010 0.87966 0.90166 0.23938 0.15054 0.21364 0.51178 0.23111 0.51147 0.24737 0.51269 0.24091 0.51307 0.23854 0.51223 0.24465 0.51152 0.24273 0.51448 0.26358 0.51327 0.24771 0.51316 0.27526 0.51113 0.25746 0.49063 0.17773 0.51637 0.27671 0.51156 0.28145 0.51076 0.26364 0.51065 0.27511 0.51386 0.29003 0.51057 0.26749 0.51074 0.26168 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.269583 -0.261593 -0.166687 -0.351079 -0.137759 -0.451218 -0.340104 -0.467891 -0.190668 0.132587 0.136028 -0.395911 -0.040741 -0.697286 -0.715037 0.257111 0.241164 0.246402 0.248385 0.243120 0.245756 0.221944 0.239022 0.211589 0.231412 0.331643 0.206926 0.206995 0.225605 0.214236 0.196111 0.221941 0.227580 0.00000 1.03156239e-01 6.42595275e-02 -7.51430899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2622 0.1633 -1.9099 1.9348 -74.1153 -114.3254 -88.2083 -6.4295 2.1600 -1.9704 18.1010 -22.1091 4.0080 -6.4295 2.1600 -1.9704 -31.0221 51.9029 15.7248 10.9396 14.6475 2.1598 -4.8219 4.7029 -10.5696 -6.0988 -3237.8022 -1404.4218 -277.4505 -60.2167 -9.3006 -98.1765 -15.8904 12.0138 -6.3511 -763.5402 -606.5046 -240.2634 0.1157 13.2433 -14.1189 0 -689.0606505 5.46E-9 1.099E-5 13.4576871,-16.4375652,2.9798781,-4.7801706,1.6058737,-1.464968 C01 [X(C11H18N2O2)] 0.1031562 0.0642595 -0.7514309 @ 0.000001722 -0.000002290 -0.000000597 -0.000000913 -0.000004322 0.000004400 0.000000151 0.000004456 0.000010972 0.000000393 -0.000004527 -0.000025382 -0.000022734 -0.000010710 -0.000009525 0.000000944 0.000003870 0.000006837 0.000001173 0.000005106 -0.000012666 -0.000007019 0.000001314 -0.000008865 -0.000021925 0.000004054 0.000020244 0.000015904 0.000024123 -0.000018741 0.000003359 0.000010558 0.000042641 0.000017299 -0.000007467 -0.000021541 -0.000031534 0.000001450 0.000002791 0.000015064 0.000012512 -0.000004512 0.000017074 -0.000032419 0.000024014 0.000002170 -0.000000647 0.000000497 -0.000001017 0.000006671 0.000002597 -0.000002771 0.000001609 0.000000379 0.000006752 -0.000001257 -0.000011887 -0.000000946 0.000002834 -0.000008997 -0.000006514 0.000001973 0.000000860 0.000002489 -0.000004549 -0.000004525 0.000000788 0.000001791 -0.000003007 0.000008432 -0.000001550 0.000006044 0.000001659 -0.000013842 -0.000014813 0.000001527 0.000010728 0.000019524 0.000006880 -0.000002401 0.000005159 -0.000000431 0.000000218 -0.000001404 0.000003324 -0.000002985 -0.000004088 -0.000000470 -0.000004809 0.000000482 -0.000000630 0.000004934 -0.000005019 -0.000009022 -0.000003722 0.000001283 -0.000001176 -0.000000706 0.000006847 192.1298999999999 AuxInfo=1/0/N:14,15,8,6,7,12,13,9,5,11,10,4,3,2,1/E:(1,2)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s4;s1s3s9;s2s4s5;s9;s12;s13;s13;s5;s6;s6;s7;s7;s9;s8;s8;s12;s12;s4;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000102892 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:14,15,8,6,7,12,13,9,5,11,10,4,3,2,1/E:(1,2)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s4;s1s3s9;s2s4s5;s9;s12;s13;s13;s5;s6;s6;s7;s7;s9;s8;s8;s12;s12;s4;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13451.inp" -scrdir="/scratch/" chk=000102892-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102892 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000037 0.042713 0.012882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.206351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1058.7975394347 186 432 186 57 57 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:14,15,8,6,7,12,13,9,5,11,10,4,3,2,1/E:(1,2)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s4;s1s3s9;s2s4s5;s9;s12;s13;s13;s5;s6;s6;s7;s7;s9;s8;s8;s12;s12;s4;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.440253 0.000000 2.325575 3.662919 0.000000 3.637301 2.329619 2.759816 0.000000 3.704967 2.454604 1.486716 2.454979 0.000000 4.646124 2.976626 2.372101 3.747659 1.545620 0.000000 2.881797 4.719433 1.487339 4.188802 2.469318 2.454249 0.000000 4.352207 4.446950 2.387297 4.696674 2.417254 1.551912 1.552043 0.000000 2.453471 3.710459 2.469307 1.483217 2.895790 4.305951 3.880082 4.805658 0.000000 1.271498 4.206773 1.370787 2.498575 2.533665 3.668318 2.509417 3.714845 1.543288 0.000000 4.205563 1.267690 2.515930 1.379715 1.534127 2.596720 3.752536 3.812475 2.548832 2.956095 0.000000 3.222270 4.531062 3.371698 2.549566 3.648745 5.179139 4.728397 5.584755 1.563004 2.550086 3.455906 0.000000 4.404631 5.383309 4.855268 3.384929 5.037011 6.574023 6.237176 7.101583 2.643313 3.910509 4.506380 1.556794 0.000000 4.387438 6.490519 5.511998 4.268090 6.018703 7.503126 6.772324 7.872649 3.246891 4.304554 5.539424 2.569829 1.548259 0.000000 5.378107 4.910605 5.450389 3.238654 5.299434 6.771281 6.922728 7.596880 3.159881 4.668500 4.349663 2.600129 1.548564 2.550246 0.000000 4.186576 2.917940 2.139563 2.968519 1.113024 2.180853 3.027913 2.830860 3.271372 3.052981 2.143193 3.534553 4.922628 6.071100 5.267596 0.000000 4.858165 2.891711 2.808190 3.796065 2.178498 1.104240 2.873909 2.206923 4.508484 3.934359 2.709664 5.629722 6.931336 7.753226 6.989043 3.071821 0.000000 5.650519 3.059317 3.332512 4.353972 2.207615 1.100586 3.428325 2.232805 5.077013 4.613206 3.045145 5.780190 7.121270 8.196259 7.206101 2.429126 1.782792 0.000000 2.871979 5.627153 2.141731 4.880782 3.241482 3.379559 1.103920 2.234323 4.292889 2.836853 4.583800 4.867638 6.384862 6.837112 7.279793 3.513519 3.937112 4.232576 0.000000 2.904603 5.122610 2.125414 4.518183 3.186793 3.013062 1.106120 2.225554 4.207340 2.805996 4.206953 5.284977 6.706642 7.053931 7.344637 3.953233 3.039502 4.057838 1.780960 0.000000 2.561129 4.400482 3.267064 2.102329 3.855087 5.149349 4.541146 5.610271 1.104676 2.111805 3.351702 2.185460 2.725996 2.818894 3.171290 4.347191 5.178020 5.986413 4.940754 4.636619 0.000000 4.838150 4.953431 2.925785 5.232779 2.832180 2.192940 2.193164 1.105628 5.260919 4.215654 4.329366 5.757344 7.294525 8.159055 7.878421 2.807782 3.099300 2.472058 2.416665 3.079684 6.168139 0.000000 5.058415 5.148539 3.307435 5.564970 3.392979 2.221356 2.213072 1.102293 5.720887 4.564646 4.653750 6.611544 8.116614 8.816071 8.580279 3.891147 2.483358 2.746108 2.823583 2.440852 6.431658 1.783827 0.000000 3.884324 4.128186 3.385357 2.647715 3.275420 4.799375 4.729371 5.305487 2.179576 2.996816 3.168118 1.108399 2.195083 3.515431 2.901816 2.871329 5.393593 5.219133 4.894280 5.460840 3.064967 5.330660 6.383445 0.000000 2.839058 5.391084 3.456109 3.432012 4.062914 5.513874 4.593699 5.614553 2.172036 2.545280 4.226042 1.107481 2.168943 2.712822 3.528441 3.894784 6.044817 6.180549 4.486026 5.162424 2.662092 5.698168 6.624582 1.785433 0.000000 4.438012 2.521416 3.770838 1.023743 3.381624 4.571896 5.177227 5.640614 2.164474 3.406130 2.043216 3.029098 3.404284 4.248440 2.813552 3.845793 4.493238 5.081735 5.890876 5.428654 2.403219 6.198031 6.464803 3.178941 4.030383 0.000000 5.122306 6.042738 5.494422 4.250403 5.605020 7.148504 6.823914 7.617990 3.542609 4.657738 5.207958 2.141596 1.110667 2.157091 2.156267 5.280234 7.632639 7.599838 6.854158 7.409612 3.773037 7.659909 8.676161 2.409758 2.475980 4.313239 0.000000 4.018729 6.255991 5.282373 3.968987 5.876829 7.276923 6.509448 7.668999 2.983668 4.006370 5.313105 2.880354 2.211695 1.106582 2.848942 6.131543 7.379241 8.052666 6.678344 6.629386 2.219764 8.098163 8.534224 3.922252 3.110226 3.895900 3.098091 0.000000 4.136599 7.093210 5.546018 4.845564 6.247490 7.703479 6.657810 7.859022 3.593752 4.305385 6.029269 2.800994 2.204818 1.105211 3.519254 6.245155 8.034015 8.440381 6.547992 6.953328 3.251491 8.073232 8.793128 3.757890 2.482481 5.019193 2.506122 1.783478 0.000000 5.474190 7.257879 6.585325 5.119317 7.008215 8.505624 7.869014 8.941365 4.257472 5.394284 6.409759 3.531335 2.197596 1.105585 2.775169 7.026016 8.734935 9.155902 7.939851 8.143084 3.779738 9.217439 9.891923 4.356529 3.724915 4.931101 2.503238 1.781558 1.790225 0.000000 5.185342 4.618822 5.316264 2.874703 5.217245 6.601145 6.773161 7.485507 2.963108 4.493190 4.106252 2.969501 2.208625 2.779950 1.108366 5.414168 6.646164 7.114819 7.245068 7.044446 2.713716 7.916928 8.391481 3.437833 3.921000 2.235243 3.092592 2.628438 3.820750 3.064420 0.000000 6.328391 5.886059 6.541715 4.319394 6.394187 7.863229 8.007339 8.695883 4.217208 5.710982 5.417227 3.545836 2.194798 2.826148 1.105500 6.317790 8.073806 8.265096 8.327230 8.419343 4.103910 8.952838 9.684322 3.841882 4.347225 3.798533 2.454862 3.249467 3.820546 2.598944 1.774683 0.000000 5.734569 4.294158 5.351037 3.082203 4.911407 6.336678 6.830453 7.288280 3.371650 4.830581 3.909465 2.808760 2.212734 3.524265 1.105718 4.757769 6.614708 6.620012 7.246382 7.357051 3.685261 7.501705 8.288363 2.679304 3.835663 2.671683 2.558934 3.848787 4.385876 3.815586 1.795576 1.788537 0.000000 C11H18N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:14,15,8,6,7,12,13,9,5,11,10,4,3,2,1/E:(1,2)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s4;s1s3s9;s2s4s5;s9;s12;s13;s13;s5;s6;s6;s7;s7;s9;s8;s8;s12;s12;s4;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0212673 0.3987047 0.3097088 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= 8001 NPrTT= 40272 LenC2= 7436 LenP2D= 24816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.06D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -688.663718680678 -688.404147596980 0.259571083699 -688.902880880832 -0.498733283852 -688.958342238305 -0.055461357474 -689.045494323126 -0.087152084820 -689.059301782241 -0.013807459115 -689.060336753653 -0.001034971413 -689.060533081607 -0.000196327954 -689.060553081406 -0.000019999799 -689.060662985020 -0.000109903614 -689.060661633006 0.000001352013 -689.060663402908 -0.000001769901 -689.060663418120 -0.000000015212 -689.060663458255 -0.000000040134 -689.060663460457 -0.000000002202 -689.060663460655 -0.000000000198 -689.060663460676 -0.000000000021 -689.060663460688 -0.000000000013 -689.060663461 18 6.856720380710e+02 -3.723437544871e+03 1.289907303905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511313. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.35D-15 1.00D-09 XBig12= 1.66D+02 4.87D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 3.97D+01 1.39D+00. 99 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 1.04D-01 2.28D-02. 99 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 3.12D-05 4.02D-04. 54 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 2.45D-09 5.31D-06. 3 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 1.56D-13 3.00D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.00D-09 XBig12= 1.73D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 455 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.185 -7.289 137.091 -5.767 2.218 98.725 231.856 -34.888 255.527 -15.152 12.479 174.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1971.800S 2017-07-30T11:07:37.000+02:00 -18.73838 -18.73159 -14.03967 -14.03536 -10.00899 -10.00031 -9.96215 -9.96023 -9.94035 -9.91489 -9.91431 -9.91273 -9.90763 -9.89392 -9.88711 -0.95694 -0.94458 -0.87751 -0.85166 -0.74332 -0.73345 -0.69757 -0.68491 -0.62243 -0.61488 -0.58493 -0.58152 -0.53946 -0.51080 -0.50086 -0.47681 -0.46022 -0.44753 -0.41836 -0.41082 -0.40311 -0.39831 -0.38932 -0.38131 -0.36782 -0.36168 -0.35657 -0.34681 -0.34431 -0.33844 -0.32903 -0.32339 -0.32205 -0.31125 -0.30314 -0.29580 -0.29104 -0.28483 -0.22751 -0.22120 -0.20186 -0.19783 -0.03224 -0.02707 0.04298 0.06937 0.07690 0.07951 0.08223 0.09319 0.09742 0.10400 0.11232 0.11918 0.12181 0.12514 0.13472 0.14074 0.14417 0.14846 0.15370 0.15971 0.16576 0.17667 0.18111 0.18366 0.18802 0.19664 0.20107 0.21457 0.21880 0.22558 0.23236 0.23449 0.24801 0.26520 0.27295 0.27534 0.27814 0.28859 0.29451 0.30067 0.31386 0.32177 0.32347 0.32922 0.33355 0.34847 0.35245 0.35797 0.37238 0.38513 0.38928 0.41027 0.41295 0.42401 0.42778 0.43556 0.44120 0.45256 0.46617 0.46919 0.47201 0.48805 0.49256 0.50635 0.51924 0.54770 0.55004 0.59728 0.62349 0.64096 0.67444 0.68359 0.72035 0.76220 0.78191 0.79884 0.82343 0.84868 0.85299 0.86523 0.88207 0.88878 0.89647 0.91647 0.92374 0.94314 0.95523 0.97773 0.99596 1.01674 1.02556 1.03289 1.04596 1.06251 1.08494 1.09197 1.10340 1.10799 1.12329 1.14590 1.16010 1.16809 1.18784 1.21811 1.23852 1.26465 1.30213 1.34368 1.39105 1.42191 1.48245 1.53380 1.69070 1.71061 22.38882 22.44953 22.51001 22.52082 22.57924 22.61043 22.61890 22.62865 22.64911 22.65377 22.67373 31.46650 31.52414 41.55754 41.57207 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.269609 -0.261611 -0.166735 -0.351030 -0.137678 -0.451276 -0.340102 -0.467902 -0.190887 0.132610 0.136087 -0.395874 -0.040677 -0.697336 -0.714948 0.257092 0.241178 0.246415 0.248388 0.243134 0.245821 0.221953 0.239025 0.211584 0.231425 0.331627 0.206899 0.207002 0.225613 0.214243 0.196105 0.221924 0.227541 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 O O N N C C C C C C C C C C C -0.269609 -0.261611 -0.166735 -0.019403 0.119413 0.036318 0.151420 -0.006924 0.054933 0.132610 0.136087 0.047135 0.166221 -0.050478 -0.069378 0.00000 1.08064393e-01 -5.31062288e-02 7.51682622e-01 1.62184874e+02 -7.28868547e+00 1.37091078e+02 -5.76749279e+00 2.21839359e+00 9.87251337e+01 -7.6736 -2.1616 -0.0010 -0.0008 -0.0008 11.2860 28.6378 37.8958 70.5936 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1330 37.5579 70.5128 86.1399 118.6602 142.9828 176.1626 187.0543 230.3791 233.7561 247.9903 295.6188 318.2247 334.2212 365.6644 408.9640 414.6769 446.1027 480.4751 501.2265 573.3005 596.8692 617.2113 668.5267 691.7253 742.0888 760.8256 800.8138 846.3587 858.9209 889.0833 901.5056 915.2562 925.7503 944.7042 966.1423 971.3363 995.4763 1024.6627 1059.4378 1072.1482 1116.3672 1123.0332 1131.6660 1151.5767 1174.9703 1192.6721 1194.0764 1218.8717 1232.5496 1236.6322 1269.3487 1269.5597 1293.0338 1309.5369 1312.8468 1314.1253 1335.1363 1337.7430 1353.4774 1378.0661 1383.6991 1395.6279 1401.5912 1428.7379 1447.4582 1466.7896 1469.4880 1475.8840 1479.4156 1484.4205 1493.4050 1497.6865 1604.5853 1628.9700 2926.9836 2960.4323 2965.3486 2975.7604 2981.5411 3001.8452 3012.2351 3031.2876 3034.6601 3046.3554 3053.2438 3059.6065 3067.6816 3073.3949 3078.8326 3088.6924 3111.2641 3523.6245 4.0375 3.2345 4.1950 3.1583 3.8845 3.3961 2.6234 2.6078 2.2709 1.3108 4.1798 1.0419 3.7300 4.3587 2.1624 2.5684 3.4682 7.9998 3.9836 2.9176 2.9654 1.8360 3.4539 2.1234 3.6985 3.6502 3.0769 3.3767 1.9473 2.2654 1.4934 3.0166 1.3638 2.1783 1.7032 1.8522 2.1665 1.9634 2.4264 1.8864 2.3479 2.0659 2.1009 2.1325 1.9508 1.7083 1.8365 1.8594 1.3527 1.2423 1.3790 1.2736 1.3282 1.5006 1.4866 1.3570 1.4382 1.5152 1.5664 1.3905 1.6205 1.3324 1.8252 1.8561 2.7623 1.0845 1.0474 1.0865 1.0918 1.0539 1.0511 1.0856 1.0594 9.6084 6.4425 1.0821 1.0711 1.0428 1.0374 1.0651 1.0604 1.0668 1.0639 1.0931 1.0935 1.0970 1.1018 1.0982 1.1002 1.0997 1.1010 1.1035 1.0762 0.0019 0.0027 0.0123 0.0138 0.0322 0.0409 0.0480 0.0538 0.0710 0.0422 0.1515 0.0536 0.2225 0.2869 0.1704 0.2531 0.3514 0.9380 0.5418 0.4319 0.5742 0.3854 0.7752 0.5591 1.0427 1.1843 1.0494 1.2759 0.8219 0.9847 0.6955 1.4445 0.6731 1.0999 0.8956 1.0186 1.2043 1.1463 1.5010 1.2475 1.5902 1.5169 1.5611 1.6091 1.5242 1.3895 1.5391 1.5620 1.1841 1.1120 1.2425 1.2091 1.2613 1.4782 1.5020 1.3780 1.4634 1.5914 1.6515 1.5008 1.8132 1.5031 2.0946 2.1483 3.3222 1.3387 1.3277 1.3823 1.4012 1.3590 1.3645 1.4265 1.4000 14.5756 10.0723 5.4620 5.5308 5.4026 5.4125 5.5785 5.6297 5.7030 5.7597 5.9313 5.9788 6.0251 6.0770 6.0893 6.1230 6.1419 6.1887 6.2935 7.8725 2.0551 0.3783 1.1151 0.8923 2.2810 1.4255 1.1080 0.0366 5.2681 0.9782 2.3897 0.0727 5.5230 17.7416 0.3779 1.7390 7.0506 0.7329 3.0114 5.2658 3.3426 28.1805 2.0252 66.2699 42.7753 11.2149 3.6723 0.8151 1.8211 8.5665 0.9027 7.3814 3.8724 3.4761 1.0887 0.9531 2.1139 13.9532 9.2022 9.8276 0.9260 2.2660 1.8467 21.9740 7.7262 6.6525 8.1780 5.5530 2.7102 5.5494 81.4964 13.0956 2.8029 30.3458 0.1704 2.0412 9.8027 0.8495 5.3493 28.4471 24.2568 12.5263 148.1725 50.4463 9.4820 4.0144 2.1221 11.0208 7.2313 6.1576 22.6673 3.9269 17.7013 269.8586 376.7421 25.9316 8.5430 32.5416 32.3204 22.6780 22.8520 31.9359 13.3020 6.4318 21.1022 38.7807 20.6066 75.9450 38.3221 45.6067 31.4025 26.6328 21.2095 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 0.02 0.16 -0.03 0.04 0.12 -0.01 0.01 0.04 -0.01 0.05 0.12 -0.09 0.01 -0.02 -0.07 -0.03 -0.19 0.01 -0.04 0.00 -0.07 -0.03 -0.18 0.00 0.05 0.07 0.02 0.03 0.10 -0.04 0.03 0.08 0.07 0.03 0.02 0.08 -0.03 -0.08 -0.02 -0.08 -0.12 0.09 -0.05 -0.12 -0.22 0.03 0.01 0.04 -0.09 -0.22 -0.15 -0.01 -0.28 -0.01 0.02 0.09 0.12 -0.14 0.01 -0.04 0.07 0.04 -0.20 0.03 -0.19 -0.01 -0.08 -0.29 0.15 0.06 0.04 0.05 0.04 0.04 0.00 0.08 0.19 0.14 -0.03 -0.11 -0.09 -0.08 -0.09 -0.04 -0.06 -0.10 -0.02 -0.12 -0.19 0.02 -0.06 -0.10 0.11 -0.10 -0.21 0.17 -0.02 -0.09 -0.06 -0.07 0.09 0.09 -0.01 0.01 -0.02 -0.01 0.03 0.03 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