Gaussian 09 GINC-KIMIK2073 CBGUSER 000129976 EM64L-G09RevD.01 4-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 322.1689999999998 0 1 AuxInfo=1/0/N:21,16,15,18,13,17,22,12,19,20,23,14,24,8,11,9,7,10,3,4,5,2,6,1/CRV:9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1/rA:47OO1O1O1O1O1NNNNNCCC3CCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s12;s2s7s12;;s15;s7;s1s15;s3s11s13;s4s9s17;s16;s9;s5s10s22;s1s6s10;s12;s13;s13;s15;s15;s16;s16;s17;s17;s7;s18;s18;s8;s8;s21;s21;s21;s22;s22;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13874.inp" -scrdir="/scratch/" chk=000129976.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129976 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 16 16 16 16 16 16 14 14 14 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 16 16 16 17 17 17 18 18 21 21 21 22 22 22 18 24 14 19 20 23 24 14 17 34 12 37 38 20 22 44 23 24 45 19 46 47 13 14 25 19 26 27 16 18 28 29 21 30 31 20 32 33 35 36 39 40 41 23 42 43 1.4321 1.3663 1.2294 1.2274 1.2285 1.2281 1.2266 1.388 1.4452 1.0158 1.4643 1.0194 1.0196 1.3873 1.4454 1.016 1.3963 1.388 1.0167 1.3787 1.0146 1.0151 1.5324 1.5272 1.0962 1.5194 1.0986 1.0966 1.526 1.5221 1.0972 1.0973 1.5202 1.0961 1.0963 1.5138 1.0939 1.0944 1.0963 1.0962 1.0947 1.0946 1.0947 1.5142 1.094 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 18 14 14 17 12 12 37 20 20 22 23 23 24 19 19 46 8 8 8 13 13 14 12 12 12 19 19 26 2 2 7 16 16 16 18 18 28 15 15 15 21 21 30 7 7 7 20 20 32 1 1 1 15 15 35 3 3 11 4 4 9 16 16 16 39 39 40 9 9 9 23 23 42 5 5 10 1 1 6 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 17 34 34 37 38 38 22 44 44 24 45 45 46 47 47 13 14 25 14 25 25 19 26 27 26 27 27 7 12 12 18 28 29 28 29 29 21 30 31 30 31 31 20 32 33 32 33 33 15 35 36 35 36 36 11 13 13 9 17 17 39 40 41 40 41 41 23 42 43 42 43 43 10 22 22 6 10 10 115.8198 123.2747 119.229 117.4776 109.6217 109.5725 106.0125 123.2764 119.0924 117.6105 125.1836 118.2482 116.5677 120.9418 122.3364 116.7218 109.8127 105.6337 108.6386 112.3107 110.3376 109.9489 112.723 109.8092 112.006 106.0601 108.7438 107.1837 124.954 122.7373 112.303 111.6744 110.304 110.2539 109.4063 109.2071 105.8198 111.5022 109.853 109.8803 109.2445 109.0437 107.2143 109.5583 108.0158 109.9519 109.7445 109.6337 109.9141 108.8495 109.1808 109.262 110.1277 110.102 109.2984 123.6482 124.0603 112.2913 125.2596 123.1917 111.5064 110.9876 110.2595 111.0188 108.0831 108.308 108.0775 109.8942 107.9539 109.8768 109.6831 109.5811 109.8303 125.3106 123.3509 111.2985 124.6204 109.5968 125.7828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 24 24 24 18 18 17 17 34 34 14 14 14 34 34 34 37 37 37 38 38 38 22 22 44 44 20 20 20 44 44 44 24 24 45 45 23 23 45 45 46 46 47 47 8 8 8 14 14 14 25 25 25 8 8 13 13 25 25 12 12 26 26 27 27 18 18 18 28 28 28 29 29 29 16 16 16 28 28 28 29 29 29 15 15 15 30 30 30 31 31 31 7 7 32 32 33 33 9 9 42 42 43 43 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 22 22 22 18 18 18 24 24 14 14 14 14 17 17 17 17 17 17 12 12 12 12 12 12 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 23 23 23 23 23 23 15 35 36 6 10 2 12 2 12 20 32 33 20 32 33 13 14 25 13 14 25 4 17 4 17 23 42 43 23 42 43 5 22 5 22 1 6 1 6 3 13 3 13 19 26 27 19 26 27 19 26 27 2 7 2 7 2 7 3 11 3 11 3 11 21 30 31 21 30 31 21 30 31 1 35 36 1 35 36 1 35 36 39 40 41 39 40 41 39 40 41 4 9 4 9 4 9 5 10 5 10 5 10 -179.9984 59.7537 -59.7331 -0.0033 -179.9644 0.0006 179.151 178.3837 -2.466 90.0022 -150.4904 -30.5496 -88.4074 31.1001 151.0409 59.0436 -179.6353 -61.7123 174.9924 -63.6865 54.2365 0.0061 177.6931 -178.298 -0.6109 -90.003 150.407 30.6489 88.3246 -31.2654 -151.0235 -0.0044 -177.7599 179.7321 1.9765 179.9652 0.0047 0.2247 -179.7358 0.1112 179.9465 -179.9459 -0.1106 -160.2343 -42.2237 76.7409 82.5426 -159.4468 -40.4823 -40.5099 77.5007 -163.5348 -92.6419 88.186 27.0463 -152.1258 150.317 -28.8551 -0.8165 179.349 -121.0076 59.1579 124.01 -55.8245 178.2289 -60.5137 57.2062 -59.8819 61.3755 179.0954 56.6282 177.8857 -64.3944 -179.3506 -59.6895 60.9045 58.2444 177.9055 -61.5006 -57.1468 62.5143 -176.8918 60.1808 179.9147 -60.3385 -61.4301 58.3038 178.0506 -178.3096 -58.5758 61.1711 -3.0449 179.2119 -121.4846 60.7722 117.7 -60.0431 2.9683 -179.2243 121.4977 -60.6949 -117.8619 59.9455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 12135 LenP2D= 36974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.03D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00139 0.00240 0.00305 0.00418 0.00477 0.00500 0.00615 0.00706 0.00784 0.00866 0.01113 0.01373 0.01507 0.01577 0.01759 0.01794 0.01883 0.01932 0.02139 0.02257 0.02834 0.03021 0.03239 0.03497 0.03626 0.03708 0.03808 0.04425 0.04631 0.04899 0.04926 0.05248 0.05313 0.05381 0.05490 0.05543 0.05580 0.05601 0.05942 0.06235 0.06631 0.06759 0.06777 0.07742 0.08147 0.08335 0.09345 0.09554 0.09839 0.11214 0.12052 0.12200 0.12683 0.13076 0.13547 0.13737 0.14389 0.14791 0.15743 0.15934 0.16002 0.16006 0.16020 0.16185 0.16803 0.16936 0.19823 0.20348 0.21407 0.21781 0.21822 0.21966 0.22057 0.22122 0.22576 0.23113 0.23555 0.24065 0.24863 0.24997 0.25053 0.25270 0.25547 0.25839 0.26170 0.26635 0.27061 0.29086 0.29798 0.30145 0.30306 0.30431 0.31588 0.32666 0.33344 0.33838 0.33965 0.33996 0.34023 0.34091 0.34102 0.34105 0.34159 0.34276 0.34281 0.34289 0.34298 0.34344 0.34361 0.34678 0.34898 0.37134 0.37535 0.39250 0.40611 0.43859 0.44475 0.44860 0.44917 0.45220 0.45299 0.45812 0.47006 0.47273 0.47971 0.48702 0.50592 0.51294 0.81403 0.84481 0.90037 0.91536 0.92067 0.92895 RFO step: Lambda=-3.54415717D-08. 1 2 0.00104632 0.00000074 0.00000029 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.82812 2.64669 2.42416 2.40290 2.40271 2.37315 2.34708 2.56827 2.75061 1.95590 2.79957 1.93455 1.93992 2.59408 2.75423 1.94248 2.64718 2.67786 1.93587 2.59858 1.92670 1.96071 2.96515 2.93595 2.09415 2.91777 2.08333 2.09218 2.92553 2.88666 2.09191 2.09177 2.91665 2.09518 2.09532 2.90521 2.09599 2.09365 2.08906 2.08955 2.09022 2.08783 2.09001 2.90945 2.09576 2.09516 2.01247 2.14080 2.04498 2.09682 1.98989 1.98600 1.94639 2.11447 2.15028 2.01844 2.21541 2.06902 1.99873 2.06779 2.08070 2.13448 1.99241 1.91123 1.86486 1.95193 1.88580 1.84980 2.02145 1.88418 1.91276 1.83819 1.91056 1.89158 2.14150 2.14319 1.99846 1.94340 1.91537 1.91571 1.91061 1.90841 1.86882 1.96040 1.91103 1.91054 1.91164 1.91026 1.85709 1.89737 1.93670 1.92380 1.92012 1.93359 1.85238 1.87263 1.88955 1.88643 1.96150 1.95965 1.89147 2.15946 2.11494 2.00878 2.13664 2.13553 2.01102 1.93949 1.94117 1.93794 1.88120 1.87983 1.88158 1.88640 1.93456 1.93180 1.92426 1.93055 1.85679 2.18436 2.12807 1.97075 2.19875 1.85246 2.23197 3.04691 0.92601 -1.11934 -0.00427 3.13691 0.00498 3.13739 3.11003 -0.04075 2.99050 -1.17883 0.86804 -0.11349 2.00036 -2.23595 1.52829 -2.55134 -0.55530 -0.73083 1.47272 -2.81442 -0.00224 -3.14058 3.14009 0.00174 -3.12223 1.05040 -1.00561 0.01868 -2.09188 2.13530 -0.01400 3.12714 3.12072 -0.02133 3.11827 -0.02374 -0.01668 3.12449 0.00420 -3.13665 -3.11520 0.02714 -2.56356 -0.50874 1.54814 1.53749 -2.69087 -0.63399 -0.49182 1.56300 -2.66330 -2.89758 0.25321 -0.67115 2.47964 1.37989 -1.75250 2.09886 -1.04346 0.01868 -3.12364 -2.01171 1.12916 3.13024 -1.02509 1.00449 -1.03472 1.09314 3.12271 1.01456 -3.14077 -1.11119 3.13773 -1.07034 1.06752 1.01674 3.09185 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0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00103 -0.00105 -0.00104 0.00005 0.00023 0.00003 0.00006 -0.00011 -0.00009 -0.00033 -0.00020 -0.00021 -0.00018 -0.00005 -0.00006 -0.00022 -0.00031 -0.00032 0.00005 -0.00004 -0.00005 -0.00008 -0.00028 0.00009 -0.00011 -0.00016 -0.00034 -0.00033 -0.00032 -0.00050 -0.00049 0.00048 0.00020 0.00047 0.00019 0.00014 0.00033 0.00015 0.00034 -0.00003 0.00001 -0.00013 -0.00010 0.00018 0.00027 0.00030 0.00024 0.00033 0.00035 0.00023 0.00032 0.00035 0.00021 0.00019 0.00022 0.00019 0.00025 0.00023 -0.00019 -0.00022 -0.00028 -0.00031 -0.00032 -0.00035 -0.00005 -0.00003 -0.00005 -0.00004 -0.00003 -0.00004 -0.00005 -0.00003 -0.00005 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00010 -0.00009 -0.00010 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00065 -0.00045 -0.00073 -0.00053 -0.00074 -0.00054 0.00016 0.00043 0.00024 0.00051 0.00022 0.00050 -0.00006 -0.00001 -0.00005 0.00002 0.00005 0.00002 0.00002 0.00005 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-0.00180 -0.00176 0.00012 0.00049 0.00012 0.00009 -0.00048 -0.00051 -0.00016 -0.00001 0.00002 0.00046 0.00061 0.00064 0.00033 0.00028 0.00025 0.00028 0.00024 0.00020 -0.00035 -0.00054 0.00003 -0.00016 -0.00006 -0.00030 -0.00029 -0.00041 -0.00065 -0.00064 0.00040 0.00044 0.00060 0.00065 0.00054 0.00092 0.00035 0.00072 -0.00004 -0.00003 -0.00016 -0.00015 0.00075 0.00080 0.00089 0.00064 0.00069 0.00078 0.00078 0.00083 0.00092 0.00037 0.00040 0.00054 0.00057 0.00044 0.00047 -0.00066 -0.00067 -0.00074 -0.00074 -0.00089 -0.00090 -0.00005 -0.00006 -0.00007 -0.00006 -0.00006 -0.00008 -0.00004 -0.00005 -0.00006 -0.00011 -0.00002 -0.00011 -0.00010 0.00000 -0.00009 -0.00011 -0.00002 -0.00011 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007 -0.00125 -0.00107 -0.00135 -0.00116 -0.00131 -0.00113 0.00047 0.00043 0.00060 0.00056 0.00060 0.00056 2.82806 2.64668 2.42412 2.40292 2.40276 2.37317 2.34710 2.56832 2.75060 1.95583 2.79943 1.93454 1.93991 2.59407 2.75423 1.94248 2.64719 2.67789 1.93587 2.59859 1.92668 1.96054 2.96512 2.93604 2.09416 2.91768 2.08333 2.09218 2.92552 2.88667 2.09191 2.09177 2.91666 2.09519 2.09533 2.90522 2.09599 2.09368 2.08907 2.08956 2.09022 2.08783 2.09001 2.90949 2.09573 2.09519 2.01253 2.14073 2.04509 2.09677 1.98994 1.98608 1.94633 2.11450 2.15026 2.01842 2.21541 2.06905 1.99871 2.06785 2.08065 2.13447 1.99260 1.91132 1.86478 1.95173 1.88581 1.84976 2.02119 1.88430 1.91268 1.83828 1.91065 1.89163 2.14150 2.14313 1.99852 1.94336 1.91537 1.91573 1.91063 1.90841 1.86882 1.96045 1.91103 1.91054 1.91162 1.91026 1.85708 1.89736 1.93672 1.92384 1.92023 1.93344 1.85237 1.87269 1.88959 1.88642 1.96151 1.95961 1.89143 2.15940 2.11504 2.00874 2.13665 2.13550 2.01102 1.93948 1.94115 1.93796 1.88121 1.87983 1.88158 1.88646 1.93455 1.93176 1.92442 1.93034 1.85681 2.18434 2.12807 1.97077 2.19877 1.85244 2.23198 3.04518 0.92422 -1.12110 -0.00415 3.13740 0.00510 3.13748 3.10954 -0.04127 2.99034 -1.17884 0.86806 -0.11303 2.00097 -2.23531 1.52862 -2.55105 -0.55505 -0.73055 1.47296 -2.81422 -0.00259 -3.14112 3.14011 0.00158 -3.12229 1.05010 -1.00590 0.01828 -2.09252 2.13466 -0.01360 3.12758 3.12132 -0.02068 3.11882 -0.02282 -0.01634 3.12521 0.00416 -3.13668 -3.11536 0.02699 -2.56281 -0.50794 1.54903 1.53813 -2.69018 -0.63322 -0.49104 1.56383 -2.66239 -2.89721 0.25361 -0.67060 2.48022 1.38033 -1.75204 2.09820 -1.04413 0.01794 -3.12438 -2.01259 1.12827 3.13019 -1.02514 1.00442 -1.03477 1.09307 3.12264 1.01452 -3.14082 -1.11126 3.13762 -1.07036 1.06741 1.01664 3.09184 -1.05357 -1.02562 1.04958 -3.09583 1.04638 -3.14094 -1.04562 -1.08113 1.01474 3.11006 -3.11087 -1.01500 1.08032 0.02426 -3.12039 -2.09983 1.03870 2.14067 -1.00398 -0.03000 3.11199 2.08709 -1.05411 -2.14726 0.99472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.004374 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.811331e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 16 16 16 17 17 17 18 18 21 21 21 22 22 22 18 24 14 19 20 23 24 14 17 34 12 37 38 20 22 44 23 24 45 19 46 47 13 14 25 19 26 27 16 18 28 29 21 30 31 20 32 33 35 36 39 40 41 23 42 43 1.4966 1.4006 1.2828 1.2716 1.2715 1.2558 1.242 1.3591 1.4556 1.035 1.4815 1.0237 1.0266 1.3727 1.4575 1.0279 1.4008 1.4171 1.0244 1.3751 1.0196 1.0376 1.5691 1.5536 1.1082 1.544 1.1025 1.1071 1.5481 1.5276 1.107 1.1069 1.5434 1.1087 1.1088 1.5374 1.1092 1.1079 1.1055 1.1057 1.1061 1.1048 1.106 1.5396 1.109 1.1087 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 18 14 14 17 12 12 37 20 20 22 23 23 24 19 19 46 8 8 8 13 13 14 12 12 12 19 19 26 2 2 7 16 16 16 18 18 28 15 15 15 21 21 30 7 7 7 20 20 32 1 1 1 15 15 35 3 3 11 4 4 9 16 16 16 39 39 40 9 9 9 23 23 42 5 5 10 1 1 6 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 17 34 34 37 38 38 22 44 44 24 45 45 46 47 47 13 14 25 14 25 25 19 26 27 26 27 27 7 12 12 18 28 29 28 29 29 21 30 31 30 31 31 20 32 33 32 33 33 15 35 36 35 36 36 11 13 13 9 17 17 39 40 41 40 41 41 23 42 43 42 43 43 10 22 22 6 10 10 115.3063 122.6587 117.1689 120.1392 114.012 113.7893 111.5201 121.1505 123.2017 115.6478 126.9339 118.5461 114.519 118.4756 119.2151 122.2964 114.1569 109.5055 106.8488 111.8375 108.0483 105.9855 115.8205 107.9554 109.5929 105.3202 109.4672 108.3793 122.6989 122.7958 114.5031 111.3488 109.7424 109.7622 109.4699 109.3437 107.0754 112.3228 109.4942 109.466 109.5289 109.45 106.4033 108.7111 110.9649 110.2256 110.0147 110.7867 106.1334 107.2936 108.2632 108.0848 112.3859 112.2798 108.3735 123.7278 121.1773 115.0949 122.4202 122.3568 115.2227 111.1243 111.2206 111.0356 107.7848 107.7065 107.8068 108.0825 110.8423 110.6839 110.2517 110.6122 106.3862 125.1546 121.9295 112.9159 125.9794 106.1379 127.8827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 D102 24 24 24 18 18 17 17 34 34 14 14 14 34 34 34 37 37 37 38 38 38 22 22 44 44 20 20 20 44 44 44 24 24 45 45 23 23 45 45 46 46 47 47 8 8 8 14 14 14 25 25 25 8 8 13 13 25 25 12 12 26 26 27 27 18 18 18 28 28 28 29 29 29 16 16 16 28 28 28 29 29 29 15 15 15 30 30 30 31 31 31 7 7 32 32 33 33 9 9 42 42 43 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 22 22 18 18 18 24 24 14 14 14 14 17 17 17 17 17 17 12 12 12 12 12 12 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 23 23 23 23 23 15 35 36 6 10 2 12 2 12 20 32 33 20 32 33 13 14 25 13 14 25 4 17 4 17 23 42 43 23 42 43 5 22 5 22 1 6 1 6 3 13 3 13 19 26 27 19 26 27 19 26 27 2 7 2 7 2 7 3 11 3 11 3 11 21 30 31 21 30 31 21 30 31 1 35 36 1 35 36 1 35 36 39 40 41 39 40 41 39 40 41 4 9 4 9 4 9 5 10 5 10 5 174.5754 53.0567 -64.1335 -0.2447 179.7316 0.2854 179.759 178.1913 -2.335 171.3431 -67.5421 49.7352 -6.5026 114.6121 -128.1105 87.5648 -146.1808 -31.8162 -41.8737 84.3808 -161.2546 -0.1282 -179.9422 179.9139 0.0999 -178.8905 60.1834 -57.6173 1.0705 -119.8557 122.3437 -0.8023 179.1719 178.8038 -1.2219 178.6639 -1.3604 -0.9559 179.0198 0.2408 -179.7166 -178.4877 1.5549 -146.881 -29.1484 88.702 88.0919 -154.1756 -36.3252 -28.179 89.5535 -152.596 -166.019 14.508 -38.4538 142.0732 79.0619 -100.4111 120.2558 -59.7857 1.0703 -178.9711 -115.2622 64.6964 179.3498 -58.7332 57.553 -59.2849 62.6321 178.9183 58.13 -179.953 -63.6667 179.7788 -61.3262 61.1643 58.2547 177.1498 -60.3598 -58.7574 60.1376 -177.3719 59.9504 -179.9648 -59.9118 -61.9469 58.138 178.191 -178.2437 -58.1588 61.8942 1.4619 -178.7239 -120.2344 59.5798 122.7265 -57.4593 -1.7459 178.2789 119.547 -60.4282 -123.0636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.1689999999998 AuxInfo=1/0/N:21,16,15,18,13,17,22,12,19,20,23,14,24,8,11,9,7,10,3,4,5,2,6,1/CRV:9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1/rA:47OO1O1O1O1O1NNNNNCCC3CCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s12;s2s7s12;;s15;s7;s1s15;s3s11s13;s4s9s17;s16;s9;s5s10s22;s1s6s10;s12;s13;s13;s15;s15;s16;s16;s17;s17;s7;s18;s18;s8;s8;s21;s21;s21;s22;s22;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.877075 0.000000 12.503814 3.808310 0.000000 6.615430 3.623089 6.488633 0.000000 4.228568 4.921273 8.462169 3.636693 0.000000 2.296869 7.319626 11.044572 5.931419 2.819283 0.000000 8.987161 2.322354 3.911208 2.691679 5.251154 7.919507 0.000000 10.153470 3.143743 4.228615 4.057594 6.916019 9.054694 3.085189 0.000000 5.909171 4.564238 7.326859 2.324107 2.702561 5.275798 3.649227 6.043722 0.000000 2.250697 6.942874 10.426255 4.578960 2.332457 2.328512 6.839450 8.333048 3.659516 0.000000 13.355434 4.518287 2.298364 7.761822 9.383071 11.671188 5.540215 4.835386 8.819114 11.460425 0.000000 10.525322 2.423738 2.826795 4.311448 6.874259 9.263597 2.422362 1.464302 5.862718 8.561346 3.764442 0.000000 11.456101 2.856889 2.429811 5.617183 7.703844 9.974786 3.718166 2.452287 7.048086 9.573544 2.408035 1.532440 0.000000 9.302673 1.229410 3.327144 3.299658 5.469011 7.981180 1.388012 2.383654 4.513243 7.275076 4.482159 1.527199 2.541187 0.000000 2.403403 11.157996 14.839155 8.890665 6.579869 4.198887 11.338565 12.291022 8.289134 4.642308 15.586523 12.773000 13.667662 11.609193 0.000000 3.766421 12.257917 16.001804 10.211243 7.757495 5.133746 12.621422 13.432852 9.670904 6.011888 16.604955 13.936918 14.740139 12.791471 1.525990 0.000000 8.055289 2.892247 4.960508 2.415997 4.266087 7.044742 1.445204 4.391682 2.399208 5.836519 6.618067 3.806674 4.976358 2.493260 10.446194 11.763507 0.000000 1.432110 9.812291 13.529367 7.826690 5.236919 2.701462 10.155849 11.143554 7.211383 3.573964 14.211750 11.546804 12.369546 10.344524 1.522123 2.522147 9.269212 0.000000 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5.633440 2.908956 1.226561 7.850155 9.102332 4.884960 1.388015 12.074795 9.373424 10.247916 8.101137 3.671028 4.887230 6.913800 2.371142 11.163568 5.658773 6.167339 3.743897 2.471789 0.000000 11.148269 3.250721 2.553261 4.691461 7.501875 10.006904 2.507570 2.090873 6.125046 9.105996 3.980489 1.096168 2.172004 2.162463 13.427371 14.650716 3.931619 12.244021 2.661176 4.817116 15.839484 7.297765 7.878688 10.025423 0.000000 12.153994 3.841350 3.091670 6.289718 8.565993 10.726709 4.562359 2.573407 7.920757 10.336887 2.620338 2.167127 1.098625 3.460090 14.306694 15.355703 5.898308 13.042125 2.106941 6.615174 16.617148 8.966654 9.177766 10.988706 2.624784 0.000000 10.994894 2.511838 3.137334 5.627988 7.258414 9.374388 4.038640 2.870697 6.990899 9.211700 2.636709 2.193210 1.096571 2.685282 13.160383 14.160277 5.115644 11.817303 2.140536 5.813987 15.489649 8.024406 8.026288 9.759506 3.081676 1.766715 0.000000 2.636476 11.507417 15.108928 9.121862 6.771513 4.605043 11.536087 12.723166 8.282822 4.720291 15.987911 13.134910 14.088718 11.917297 1.097184 2.166662 10.546322 2.151853 15.049716 9.205489 2.769432 6.912661 6.088404 3.931830 13.727797 14.773936 13.626827 0.000000 2.624819 11.138694 14.784007 8.648373 6.760749 4.599558 11.202906 11.995466 8.260435 4.706597 15.556964 12.582373 13.534777 11.499953 1.097292 2.166108 10.389736 2.149385 14.626788 8.963028 2.743202 6.883054 6.075237 3.922066 13.212162 14.115724 13.078180 1.750507 0.000000 4.082953 12.438031 16.180005 10.597605 7.843844 5.154870 12.893313 13.844598 9.883202 6.258777 16.760632 14.252130 15.001650 13.043363 2.160157 1.096136 11.973082 2.771600 15.981730 10.713092 2.147335 8.637332 7.503079 5.063943 14.979791 15.666567 14.382691 2.509786 3.071435 0.000000 4.060010 12.064950 15.846239 10.170619 7.807328 5.116870 12.570913 13.149368 9.846164 6.230911 16.314272 13.714494 14.449023 12.633518 2.160634 1.096310 11.812360 2.745975 15.550828 10.484095 2.144893 8.598485 7.471462 5.032771 14.481018 15.013504 13.827959 3.072376 2.529345 1.764848 0.000000 8.568169 3.861982 5.234504 3.123352 4.958351 7.735873 2.064752 5.100527 2.673928 6.319403 7.137439 4.443948 5.649883 3.317745 10.952343 12.321956 1.093928 9.845839 5.854971 2.146462 13.454922 4.068985 5.028157 7.495629 4.312520 6.548828 5.929423 10.955007 10.891889 12.525490 12.450575 0.000000 8.032601 2.606019 4.898169 3.102900 3.970776 6.772396 2.089450 4.866645 2.666958 5.851896 6.393182 4.110143 5.007776 2.646915 10.430809 11.685078 1.094424 9.165401 5.270848 2.145428 12.943992 4.041398 4.460268 6.801862 4.377156 6.026216 4.974038 10.537723 10.482999 11.801642 11.727306 1.791652 0.000000 9.575710 3.207271 3.994174 3.064138 6.047652 8.682806 1.015793 3.053328 4.167997 7.427933 5.789125 2.519693 3.951537 2.082152 11.902027 13.225133 2.115455 10.793036 4.420509 2.938581 14.355018 5.370362 6.200765 8.512921 2.213558 4.637733 4.497081 12.076657 11.695156 13.551515 13.189688 2.315460 2.953771 0.000000 2.069867 9.554593 13.328146 7.747596 5.298540 2.669860 10.071385 10.776144 7.424211 3.911754 13.857179 11.256143 12.003191 10.129189 2.160335 2.768265 9.311148 1.096259 13.064221 8.019298 4.168241 6.263587 5.037526 2.646027 12.017852 12.618249 11.401540 3.063436 2.501577 3.126111 2.537787 9.985712 9.203312 10.725528 0.000000 2.070871 9.980691 13.684219 8.270276 5.300305 2.670622 10.435615 11.586595 7.434836 3.913379 14.340460 11.872319 12.627723 10.599103 2.160000 2.777566 9.475687 1.096246 13.535927 8.281103 4.192920 6.281330 5.039371 2.647114 12.582443 13.356303 12.031201 2.497451 3.061203 2.575857 3.100426 10.041640 9.254164 11.135589 1.788261 0.000000 11.045022 4.050016 4.452624 4.982472 7.914979 9.985530 3.964366 1.019424 7.015019 9.273328 4.843879 2.045961 2.643273 3.290853 13.132103 14.255296 5.326161 12.015556 3.925843 5.632252 15.394557 7.864763 8.252411 10.028915 2.389159 2.332961 3.213880 13.590934 12.792288 14.701057 13.936439 5.955111 5.824783 3.770713 11.610720 12.492745 0.000000 9.724848 3.514277 4.765786 3.448793 6.665075 8.828064 2.829323 1.019611 5.531525 7.874225 5.695671 2.045508 3.341859 2.598127 11.863288 13.067188 4.050273 10.788579 4.538426 4.152566 14.173631 6.340084 6.859260 8.741643 2.341928 3.524419 3.794423 12.248498 11.516597 13.521739 12.835920 4.667678 4.722645 2.605442 10.480866 11.285058 1.628579 0.000000 5.086437 13.925457 17.584429 11.553324 9.266376 6.871352 14.029425 15.014838 10.843081 7.258797 18.363020 15.522566 16.441570 14.358753 2.779594 2.168279 13.088316 4.201240 17.464708 11.721909 1.094667 9.459615 8.633284 6.375728 16.148930 17.072427 15.939445 2.580183 3.092162 2.504610 3.064119 13.513846 13.086681 14.555133 4.735396 4.416054 15.837643 14.548419 0.000000 5.848421 14.375105 18.123761 12.248261 9.911256 7.286582 14.715418 15.423959 11.752031 8.097968 18.696964 15.996872 16.803884 14.891430 3.468503 2.159047 13.873723 4.674661 17.889234 12.512976 1.094555 10.415173 9.432753 7.028519 16.709567 17.379523 16.220724 3.770277 3.751830 2.473592 2.472356 14.410906 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9.073602 10.350495 12.810320 2.695481 0.000000 12.730946 2.840431 3.139075 6.006768 9.320377 12.166187 3.715222 3.055567 7.023409 10.555813 2.785713 2.202923 1.107134 2.661877 15.013679 16.476200 4.787048 14.128724 2.179249 5.885953 17.452502 8.229071 9.351897 11.807242 3.060166 1.791885 0.000000 2.654053 13.566066 17.642947 9.322517 6.900702 4.717761 11.770303 13.477102 8.314342 4.744329 16.295577 14.089044 15.305703 13.085655 1.106990 2.186298 10.746733 2.164742 16.492623 9.355250 2.809972 6.920789 6.134941 4.004223 14.538243 15.771334 15.023266 0.000000 2.656289 13.423620 17.487198 9.306803 6.805969 4.630361 11.704881 13.398297 8.256154 4.712672 16.160565 14.004621 15.093002 12.983355 1.106915 2.186497 10.672729 2.163062 16.328262 9.307243 2.801118 6.895462 6.077116 3.951699 14.574950 15.543943 14.694580 1.780529 0.000000 4.138287 15.207887 19.504452 11.363180 8.066962 5.295321 13.624412 15.554600 10.004648 6.334553 17.973534 16.022785 17.205104 14.886500 2.184387 1.108723 12.458652 2.773937 18.307370 11.194466 2.180711 8.735136 7.632488 5.160291 16.462342 17.762537 16.864646 2.535794 3.100020 0.000000 4.134386 15.075042 19.359485 11.347489 7.977395 5.206380 13.563503 15.484011 9.950794 6.305124 17.845479 15.944859 17.012566 14.791858 2.184079 1.108798 12.389373 2.764131 18.154897 11.149883 2.179748 8.710526 7.579467 5.111608 16.490565 17.558268 16.568935 3.099654 2.542576 1.775677 0.000000 8.548450 2.962724 7.333828 3.180210 4.768683 7.679355 2.122299 4.692480 2.752727 6.308156 5.591106 4.264847 5.440655 2.857085 10.967674 12.364933 1.109152 9.876691 6.117043 2.181962 13.520804 4.143497 4.975468 7.456014 4.501810 6.314946 5.373905 10.908339 10.966400 12.506369 12.550339 0.000000 8.512953 2.733431 7.154558 3.201063 4.748072 7.657063 2.112145 4.580882 2.749393 6.285575 5.485685 4.194462 5.026920 2.732666 10.901959 12.299948 1.107912 9.839303 5.899004 2.190874 13.433053 4.145498 4.958862 7.428929 4.821855 5.882174 4.616290 10.976196 10.746684 12.575784 12.370166 1.772178 0.000000 9.497544 3.220922 6.133954 2.283400 6.551343 9.266025 1.035016 2.113400 3.901672 7.342407 5.257325 2.525047 3.898759 2.050106 11.761929 13.272291 2.168589 10.962311 5.092110 2.534691 14.197357 4.890705 6.257654 8.704857 3.061400 4.376236 4.024554 11.590314 11.558805 13.578672 13.548445 2.876273 2.931211 0.000000 2.121033 12.559632 16.925492 9.109302 5.401902 2.659820 11.156046 13.221031 7.505775 3.953845 15.332043 13.567087 14.619660 12.345379 2.200401 2.832038 9.920003 1.105482 15.701930 8.765247 4.263407 6.371000 5.109212 2.658828 14.105873 15.228895 14.170193 3.104215 2.536289 3.165730 2.600397 10.046345 9.862297 11.231445 0.000000 2.118916 12.714834 17.089866 9.128018 5.522616 2.809453 11.227465 13.304119 7.572175 3.993380 15.477365 13.657289 14.843104 12.455925 2.199285 2.829274 10.002219 1.105741 15.876273 8.818816 4.267716 6.400732 5.179906 2.737350 14.070122 15.465108 14.515468 2.538236 3.102374 2.607756 3.147755 9.984384 10.115546 11.266614 1.793143 0.000000 12.110415 4.506788 4.697482 4.827302 9.421823 12.080221 3.505536 1.023717 6.758021 10.044291 4.992517 2.115901 3.043498 3.337002 14.262376 15.799520 4.928423 13.599007 4.171818 5.385745 16.598422 7.616169 9.057245 11.439418 2.288853 2.809151 3.750921 14.001018 13.997899 16.142160 16.137514 5.458536 5.532441 2.879931 13.926951 13.932875 0.000000 11.403583 4.057924 4.935615 4.261771 8.695750 11.340455 3.004692 1.026561 6.080934 9.340787 4.980821 2.115534 2.714613 2.930281 13.550722 15.077158 4.326316 12.878726 4.206404 4.750813 15.886635 6.947555 8.348192 10.716632 2.967842 2.586967 2.908470 13.399857 13.197490 15.500109 15.323877 5.126173 4.669715 2.472483 13.101789 13.309742 1.694942 0.000000 5.161659 16.154397 20.175678 11.827675 9.449703 7.029388 14.330892 15.933419 10.910608 7.329839 18.879814 16.614417 17.812685 15.652298 2.834944 2.199118 13.337995 4.252034 19.039436 11.927100 1.106095 9.504922 8.726106 6.494075 17.081603 18.231847 17.512912 2.625517 3.162825 2.547718 3.107421 13.527248 13.546691 14.108059 4.830912 4.494042 16.425488 15.808649 0.000000 5.948011 17.079402 21.227409 12.985969 10.123300 7.445460 15.389672 17.119427 11.860678 8.195139 19.835998 17.721495 18.855541 16.675628 3.531184 2.199378 14.312048 4.733601 20.058721 12.966659 1.104830 10.512857 9.560076 7.156458 18.233150 19.321290 18.477774 3.823754 3.817153 2.524050 2.523001 14.492317 14.406664 15.250988 4.952217 4.955298 17.679608 16.960268 1.786232 0.000000 5.156589 16.026637 20.032966 11.810961 9.370598 6.959803 14.270864 15.862634 10.859001 7.302292 18.755237 16.537148 17.623970 15.559929 2.833235 2.197912 13.270979 4.243521 18.890173 11.883213 1.105985 9.480354 8.677411 6.453041 17.107264 18.030137 17.224881 3.175531 2.614088 3.107200 2.544840 13.566100 13.352855 14.077178 4.476388 4.827256 16.419525 15.633460 1.786274 1.786393 0.000000 4.731275 7.048955 11.005469 2.832348 3.163588 4.907422 5.124400 6.974816 2.122355 2.741903 9.690228 7.444732 8.762979 6.454955 6.982033 8.471760 4.218487 6.187354 9.869115 2.794314 9.445407 1.109030 2.186876 4.100999 7.819530 9.298478 8.636654 6.743056 6.972355 8.685332 8.860422 4.414077 4.767538 4.969932 6.653158 6.413041 7.544361 7.094086 9.322787 10.475104 9.485408 0.000000 4.693982 6.946543 10.860483 2.799040 3.185752 4.924485 5.093195 6.854154 2.120142 2.721979 9.616224 7.371730 8.482137 6.378911 6.898900 8.401623 4.206693 6.159860 9.712237 2.774923 9.335824 1.108712 2.191234 4.092579 7.976812 8.973028 8.160255 6.865473 6.636145 8.813805 8.633680 4.756135 4.424685 4.961044 6.410728 6.651798 7.548054 6.722245 9.361946 10.375900 9.189915 1.775656 0.000000 6.056396 5.205799 9.686079 3.253935 2.173521 5.097510 4.053242 6.549227 1.027916 3.832422 7.973173 6.477562 7.551496 5.092992 8.486474 9.843704 2.644533 7.336831 8.441639 2.118101 11.049352 2.116074 2.440176 4.894546 6.938414 8.336200 7.227361 8.559751 8.474991 10.030518 9.951255 2.682226 2.665421 4.491580 7.418736 7.517731 7.370028 6.675498 11.159191 11.992428 11.085437 2.857495 2.868002 0.000000 2.269514 9.190561 13.270860 5.054084 3.246785 3.231404 7.403451 9.235356 3.961465 1.024417 11.914502 9.749599 10.937572 8.705259 4.482649 5.987787 6.375723 3.765795 12.107610 4.981028 6.969244 2.543328 2.093623 2.064548 10.244767 11.452124 10.648516 4.398353 4.411010 6.328326 6.333835 6.636716 6.613220 7.286910 4.241201 4.230020 9.851328 9.176175 6.966205 7.995553 6.969560 2.587715 2.535210 4.343998 0.000000 14.729299 3.595435 2.572321 8.286916 10.796937 13.747345 5.586364 5.502757 8.818658 12.478837 1.019565 4.063380 3.405179 4.252600 17.138277 18.543153 6.386854 16.056092 2.065757 7.846847 19.679202 10.220300 11.130433 13.619306 3.832905 4.173562 3.737460 17.125146 17.017899 18.745567 18.641364 6.309024 6.307778 6.199103 16.105156 16.221230 5.860034 5.965761 19.722582 20.661258 19.620931 10.525316 10.514450 8.726372 12.761222 0.000000 12.962593 1.807241 3.247867 6.600835 9.070747 12.022264 3.906346 4.327733 7.056847 10.714520 1.037560 2.862084 2.583968 2.593867 15.365055 16.773293 4.631472 14.295422 2.088116 6.100456 17.901397 8.458681 9.372284 11.864597 2.942843 3.635570 2.685016 15.368881 15.228165 16.999589 16.866426 4.646034 4.513762 4.626327 14.340054 14.492446 4.927088 4.747912 17.959126 18.884874 17.830348 8.813712 8.734877 6.980955 10.994730 1.801797 0.000000 1.0300905 0.0408463 0.0395557 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= 251 251 251 251 251 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 11383 LenP2D= 35073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.85D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 245 245 248 249 249 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1232.08388796205 -1232.24272183795 -0.158833875898 -1232.50886603923 -0.266144201275 -1230.96377339317 1.545092646058 -1232.67917165491 -1.715398261746 -1232.77977334370 -0.100601688784 -1232.80506355354 -0.025290209838 -1232.80620781626 -0.001144262718 -1232.80630354774 -0.000095731490 -1232.80632094216 -0.000017394415 -1232.80646800959 -0.000147067427 -1232.80646717842 0.000000831169 -1232.80646885409 -0.000001675674 -1232.80646978369 -0.000000929597 -1232.80646984535 -0.000000061666 -1232.80646984771 -0.000000002356 -1232.80646984779 -0.000000000075 -1232.80646984789 -0.000000000100 -1232.80646985 18 1.228680470323e+03 -6.833636069288e+03 2.398775564975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.12752649e-01 1.99222844e+00 -1.11982993e+00 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 8 8 8 8 8 8 7 7 7 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 1 1 1 1 1 1 1 1 1 0.000803965 0.028215988 -0.018242604 0.021860333 -0.021573132 0.032317861 -0.008688727 0.051421516 0.013905303 0.011602336 -0.017947736 -0.039573597 -0.012541514 -0.017596225 0.019612499 -0.004755001 -0.025334596 0.018564003 -0.007678934 -0.000735321 0.006621828 0.003036145 -0.006963297 -0.016362793 -0.002066660 0.009682761 -0.009898176 0.004882258 0.008280484 -0.004577487 -0.009923195 -0.007819002 0.005181465 -0.001847216 -0.006677015 0.000341469 -0.001592621 0.005076052 -0.003868672 -0.022317337 0.025647386 -0.018084232 -0.006798821 0.003864912 -0.000667954 -0.001368944 0.001013495 -0.000427551 -0.011571433 -0.002922983 -0.007579282 0.021523446 -0.013535764 0.001678258 0.009795593 -0.040611753 -0.008742443 0.009861304 0.015521276 0.037554798 0.005097400 -0.001891127 -0.000322506 -0.012070038 0.006576541 0.004473024 0.008659145 0.001912438 -0.011406658 -0.007406736 0.001642017 0.001157001 -0.011122770 0.009090224 0.008526944 -0.000157906 -0.003803838 -0.007454050 0.008504893 -0.000788052 -0.000176849 0.002543769 0.005824320 0.003273861 -0.000923988 -0.000898804 -0.006943912 0.000257264 -0.001600709 0.007854466 -0.003146321 -0.007301992 -0.000831487 -0.000515197 0.008004678 0.004863169 -0.000951439 -0.003373038 0.005903629 -0.003226555 0.000399263 -0.001681304 -0.002693421 -0.006913419 0.001027143 -0.000944538 -0.003272473 0.006838586 -0.006807154 -0.009852339 -0.006744888 0.014240359 0.003388772 -0.002866378 0.003101499 0.006523554 0.001204614 0.006584457 -0.003459152 -0.000067494 -0.000183190 0.000788770 -0.007112950 0.006896974 0.007187240 -0.001797713 -0.000495961 0.000239990 -0.007223321 -0.001710364 -0.001022357 0.004351406 0.003443463 0.003219134 -0.004042321 -0.002162700 0.004782637 0.003149722 0.002974077 -0.002409324 -0.001704426 0.051421516 0.011657138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1232.86210499323 -1232.86211764855 -0.000012655321 -1232.86211753192 0.000000116632 -1232.86211771942 -0.000000187504 -1232.86211774341 -0.000000023988 -1232.86211774917 -0.000000005753 -1232.86211774940 -0.000000000238 -1232.86211774940 0.000000000004 -1232.86211774942 -0.000000000016 -1232.86211775 9 1.227234337931e+03 -6.663577284355e+03 2.313651050612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829078 -18.787598 -18.782714 -18.757013 -18.743206 -18.709544 -14.084317 -14.050832 -14.029221 -13.999706 -13.987786 -10.081830 -10.055331 -10.025075 -10.004856 -9.983491 -9.979633 -9.972901 -9.959432 -9.957346 -9.915323 -9.912798 -9.902878 -9.896753 -1.041897 -1.000553 -0.971958 -0.960143 -0.953141 -0.918933 -0.894009 -0.871851 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105.845843 1.227234337931D+03 PT16131.900S Tue Jul 4 23:45:04 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O N N N 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 H H H H H H H H H -0.268141 -0.219211 -0.239669 -0.217592 -0.142179 -0.192618 -0.345143 -0.536245 -0.347260 -0.421779 -0.620055 -0.291103 -0.593022 0.307500 -0.379598 -0.353145 -0.559875 -0.264259 0.234834 0.282930 -0.690805 -0.568491 0.265435 0.284904 0.234702 0.224127 0.301478 0.209189 0.209852 0.202978 0.202926 0.241941 0.290623 0.305268 0.228141 0.225353 0.249475 0.268135 0.212575 0.222411 0.213774 0.248053 0.283887 0.316714 0.337365 0.326222 0.319396 0.00000 -18.70954 -14.08432 -14.05083 -14.02922 -13.99971 -13.98779 -10.08183 -10.05533 -10.02508 -10.00486 -9.98349 -9.97963 -9.97290 -9.95943 -9.95735 -9.91532 -9.91280 -9.90288 -9.89675 -1.04190 -1.00055 -0.97196 -0.96014 -0.95314 -0.91893 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0.44607 0.19684 1.15929 0.83118 0.82775 0.77881 1.16368 1.00139 0.91811 0.51123 0.24244 0.19776 1.15912 0.83117 0.82435 0.69729 0.94471 1.18149 0.99922 0.07367 0.47815 0.17407 1.15915 0.83111 0.82906 0.72034 0.96540 1.16452 0.99565 0.09844 0.47905 0.17944 1.15916 0.83125 0.82883 0.72777 1.03011 1.13430 0.97183 0.23845 0.50118 0.18780 1.17437 0.81408 0.72963 0.59688 0.86730 0.93050 0.78745 0.09624 0.18623 0.04501 1.17429 0.81414 0.72860 0.65364 0.86899 0.88303 0.92187 0.08324 0.15129 0.21707 1.17457 0.81411 0.79182 0.25151 0.87716 0.72619 0.87228 0.04488 0.16316 0.04161 1.17428 0.81424 0.72589 0.61314 0.86161 0.93276 0.87400 0.05965 0.20176 0.11172 1.17430 0.81432 0.72385 0.60940 0.84587 0.92232 0.88428 0.06283 0.18179 0.12609 1.17422 0.81424 0.72886 0.67087 0.81071 0.97060 0.89039 0.07162 0.21643 0.11372 1.17446 0.81413 0.75005 0.62374 0.67894 0.97849 0.91354 0.00621 0.21604 0.10245 1.17461 0.81417 0.79255 0.24415 0.87640 0.73764 0.84646 0.07582 0.17532 0.09998 1.17454 0.81416 0.78922 0.24727 0.89061 0.73183 0.86030 0.07025 0.16894 0.04108 1.17426 0.81438 0.72497 0.68621 0.89906 0.91944 0.88345 0.18976 0.22487 0.16784 1.17423 0.81424 0.72918 0.67410 0.79168 0.97077 0.90785 0.06871 0.21942 0.11643 1.17455 0.81412 0.79119 0.25049 0.86550 0.72669 0.88227 0.08577 0.15386 0.04038 1.17451 0.81431 0.80286 0.12103 0.82825 0.78288 0.85575 0.08116 0.14895 0.07414 0.51081 0.22675 0.50843 0.25735 0.50763 0.25743 0.51170 0.27784 0.51156 0.27875 0.51340 0.28705 0.51330 0.28713 0.50621 0.23428 0.50500 0.23002 0.46064 0.13543 0.51200 0.25441 0.51295 0.25694 0.49880 0.20438 0.49832 0.21412 0.51048 0.27718 0.51078 0.26671 0.51054 0.27682 0.50453 0.22382 0.50474 0.22611 0.47794 0.16251 0.48663 0.16156 0.49181 0.19033 0.46139 0.15445 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O N N N 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 H H H H H H H H H -0.305533 -0.332649 -0.280227 -0.284716 -0.201402 -0.191964 -0.345055 -0.631635 -0.363242 -0.422162 -0.610689 -0.227703 -0.496169 0.242708 -0.369045 -0.345045 -0.461664 -0.258032 0.162918 0.211801 -0.684240 -0.466614 0.215163 0.316166 0.262445 0.234213 0.234942 0.210464 0.209685 0.199553 0.199567 0.259506 0.264980 0.403933 0.233584 0.230110 0.296819 0.287565 0.212342 0.222514 0.212645 0.271646 0.269145 0.359547 0.351806 0.317856 0.384160 0.00000 4.06776801e+00 1.74999852e-01 -1.37940142e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.3392 0.4448 -3.5061 10.9266 -181.5457 -138.3614 -150.7222 -6.0353 -13.2488 3.2095 -24.6693 18.5150 6.1542 -6.0353 -13.2488 3.2095 1305.0803 25.4094 -50.8529 0.6168 60.9875 12.4481 -95.2147 10.5233 -3.8431 -7.1670 -38315.5994 -267.2375 -1257.5887 -572.1830 -1539.2940 158.0471 0.2408 -521.8762 11.7881 -5192.9316 -5270.6635 -238.5682 35.5796 -130.4835 40.2181 0 -1232.8621177 3.143E-9 1.602E-5 -18.3410009,13.7654678,4.5755331,-4.4871349,-9.8501404,2.3861727 C01 [X(C13H23N5O6)] 4.067768 0.1749999 -1.3794014 @ 0.000001099 0.000018868 0.000013938 0.000001081 0.000007993 -0.000034556 -0.000052324 0.000002988 -0.000005045 -0.000006405 0.000002042 -0.000054138 -0.000005175 0.000009759 0.000016339 -0.000001114 -0.000002586 0.000009989 0.000003147 0.000008418 -0.000051243 0.000001056 -0.000000475 0.000010381 -0.000012684 0.000012419 -0.000025375 -0.000016786 -0.000002659 -0.000008196 0.000027762 0.000017743 0.000024008 -0.000016083 -0.000007826 -0.000024233 -0.000015668 -0.000007954 0.000018423 -0.000004398 -0.000013162 0.000040234 -0.000003578 -0.000003833 0.000002767 -0.000002089 -0.000000381 -0.000003379 0.000003643 0.000010907 -0.000007869 -0.000008382 -0.000010019 -0.000014253 0.000076524 0.000001364 -0.000021122 0.000008874 -0.000017541 0.000067077 -0.000001081 -0.000004004 0.000006858 -0.000006081 0.000024709 0.000008841 0.000019149 -0.000012497 -0.000017423 0.000019758 0.000002174 -0.000003635 0.000004414 -0.000000523 -0.000006803 0.000005855 -0.000008909 0.000002875 0.000007662 0.000004040 0.000004158 -0.000000480 -0.000001779 -0.000001454 0.000001610 -0.000002437 0.000001878 0.000001061 0.000003780 0.000001746 0.000000114 0.000000304 0.000005404 -0.000002503 0.000001036 0.000004003 0.000001130 -0.000000352 0.000004682 0.000010983 -0.000003475 0.000034362 -0.000001550 0.000004852 0.000009555 0.000005271 0.000005599 -0.000000187 0.000000361 -0.000017253 0.000006729 -0.000011758 0.000014422 -0.000001492 -0.000000170 -0.000002917 -0.000000850 0.000001106 -0.000001720 0.000004447 0.000001017 -0.000003742 0.000002471 -0.000004281 -0.000008611 -0.000002084 0.000001404 -0.000010724 0.000001857 0.000002103 -0.000002301 0.000001775 0.000003075 -0.000001113 0.000000665 0.000006889 0.000001458 -0.000007371 -0.000043559 -0.000006081 -0.000014754 322.1689999999998 AuxInfo=1/0/N:21,16,15,18,13,17,22,12,19,20,23,14,24,8,11,9,7,10,3,4,5,2,6,1/CRV:9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1/rA:47OO1O1O1O1O1NNNNNCCC3CCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s12;s2s7s12;;s15;s7;s1s15;s3s11s13;s4s9s17;s16;s9;s5s10s22;s1s6s10;s12;s13;s13;s15;s15;s16;s16;s17;s17;s7;s18;s18;s8;s8;s21;s21;s21;s22;s22;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000129976 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C13H23N5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.1689999999998 0 1 AuxInfo=1/0/N:21,16,15,18,13,17,22,12,19,20,23,14,24,8,11,9,7,10,3,4,5,2,6,1/CRV:9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1/rA:47OO1O1O1O1O1NNNNNCCC3CCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s12;s2s7s12;;s15;s7;s1s15;s3s11s13;s4s9s17;s16;s9;s5s10s22;s1s6s10;s12;s13;s13;s15;s15;s16;s16;s17;s17;s7;s18;s18;s8;s8;s21;s21;s21;s22;s22;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15598.inp" -scrdir="/scratch/" chk=000129976-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129976 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 16 16 16 16 16 16 14 14 14 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000113 0.000025 0.077480 0.025096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.615702e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1889.8298148525 286 668 286 92 92 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.1689999999998 AuxInfo=1/0/N:21,16,15,18,13,17,22,12,19,20,23,14,24,8,11,9,7,10,3,4,5,2,6,1/CRV:9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1/rA:47OO1O1O1O1O1NNNNNCCC3CCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s12;s2s7s12;;s15;s7;s1s15;s3s11s13;s4s9s17;s16;s9;s5s10s22;s1s6s10;s12;s13;s13;s15;s15;s16;s16;s17;s17;s7;s18;s18;s8;s8;s21;s21;s21;s22;s22;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.159545 0.000000 15.396658 4.630601 0.000000 7.297531 4.932130 8.391375 0.000000 4.302279 7.322572 11.844849 4.907159 0.000000 2.355451 10.272065 14.769292 7.326685 2.954235 0.000000 9.534021 2.318700 5.900816 2.702181 6.204835 9.047464 0.000000 11.474613 3.682402 4.633902 4.194043 8.628794 11.337480 2.637803 0.000000 5.935687 5.254372 9.519042 2.317858 2.675587 5.383949 3.683810 5.985837 0.000000 2.252322 8.912029 13.175830 5.219541 2.359070 2.390010 7.315412 9.365699 3.687374 0.000000 13.921128 2.774308 2.334424 7.363800 10.080998 13.033271 4.670857 4.555794 7.998745 11.672625 0.000000 11.924300 2.493679 3.613075 4.797529 8.640430 11.494249 2.452006 1.481466 6.129373 9.728426 3.110498 0.000000 13.077628 2.974098 2.456343 6.081847 9.699523 12.571564 3.713154 2.561125 7.289355 10.884421 2.464929 1.569088 0.000000 10.797147 1.282812 4.637046 4.046824 7.264664 10.171319 1.359070 2.479028 4.890108 8.562782 3.318008 1.553641 2.586394 0.000000 2.435640 13.559127 17.723887 9.512103 6.697387 4.281014 11.871681 13.672795 8.331341 4.671370 16.314042 14.222634 15.370587 13.154699 0.000000 3.830535 14.971691 19.200328 11.033903 7.937603 5.252592 13.349338 15.199939 9.763529 6.079468 17.737471 15.719680 16.855170 14.616893 1.548124 0.000000 8.393961 2.841303 7.099638 2.464222 4.815596 7.710362 1.455560 4.069331 2.458970 6.145881 5.550854 3.839671 4.968286 2.469969 10.783617 12.220574 0.000000 1.496578 12.500508 16.809824 8.780392 5.401770 2.791737 10.960385 12.953113 7.320293 3.645807 15.271575 13.367923 14.503111 12.201058 1.527556 2.540067 9.773424 0.000000 14.204487 3.365262 1.271562 7.314005 10.593983 13.523661 4.745794 3.875076 8.310122 11.975396 1.375109 2.637508 1.544015 3.439137 16.548960 18.012676 5.879653 15.603699 0.000000 7.103138 4.326841 8.322162 1.271459 4.043000 6.733920 2.432669 4.620355 1.372730 4.891355 6.974837 4.841997 6.062770 3.730629 9.444476 10.919393 1.537371 8.535398 7.150932 0.000000 5.003293 16.094379 20.193237 11.926459 9.249321 6.694485 14.361199 16.048242 10.870353 7.231016 18.841381 16.675204 17.815988 15.656582 2.567872 1.543427 13.314058 3.919645 19.034770 11.944423 0.000000 4.640339 6.657475 10.779441 2.813713 2.447980 4.521128 4.898040 6.925764 1.457475 2.451999 9.376613 7.291865 8.487414 6.182322 6.986091 8.456483 3.833804 6.083487 9.600750 2.465464 9.500284 0.000000 3.617782 7.577033 11.929650 4.311449 1.255816 3.024785 6.108772 8.324837 2.426442 1.400828 10.345207 8.550037 9.684759 7.305553 6.048831 7.420023 4.855429 4.932421 10.710239 3.736139 8.613021 1.539613 0.000000 1.400571 10.075618 14.442574 6.620897 2.977333 1.242022 8.616185 10.744237 4.941618 1.417061 12.847854 11.048537 12.174870 9.823775 3.729140 4.977298 7.376134 2.448121 13.222821 6.215936 6.277224 3.826114 2.521110 0.000000 12.415007 2.895328 3.490447 5.310529 9.096634 11.956482 3.001480 2.091529 6.615532 10.215157 3.039162 1.108176 2.183467 2.142463 14.726757 16.220460 4.322935 13.854359 2.672453 5.348027 17.189273 7.783159 9.029057 11.528107 0.000000 13.634375 4.038476 2.493774 6.521991 10.467068 13.284238 4.421693 2.603300 7.973981 11.484162 3.343398 2.178067 1.102453 3.476644 15.868874 17.373515 5.763077 15.082566 2.121055 6.692136 18.264789 9.073601 10.350495 12.810320 2.695481 0.000000 12.730946 2.840431 3.139076 6.006768 9.320377 12.166186 3.715223 3.055567 7.023408 10.555812 2.785713 2.202923 1.107135 2.661877 15.013678 16.476200 4.787048 14.128724 2.179249 5.885953 17.452501 8.229071 9.351897 11.807242 3.060167 1.791885 0.000000 2.654053 13.566067 17.642947 9.322518 6.900702 4.717761 11.770302 13.477102 8.314343 4.744330 16.295577 14.089044 15.305703 13.085655 1.106991 2.186298 10.746733 2.164742 16.492623 9.355250 2.809971 6.920790 6.134941 4.004224 14.538244 15.771334 15.023267 0.000000 2.656289 13.423620 17.487198 9.306803 6.805968 4.630361 11.704880 13.398296 8.256154 4.712672 16.160565 14.004621 15.093002 12.983354 1.106914 2.186498 10.672728 2.163062 16.328261 9.307243 2.801118 6.895461 6.077115 3.951699 14.574950 15.543943 14.694580 1.780529 0.000000 4.138287 15.207887 19.504452 11.363180 8.066962 5.295322 13.624412 15.554599 10.004649 6.334553 17.973533 16.022785 17.205104 14.886500 2.184387 1.108722 12.458651 2.773937 18.307370 11.194466 2.180711 8.735136 7.632488 5.160291 16.462342 17.762537 16.864646 2.535793 3.100020 0.000000 4.134385 15.075042 19.359485 11.347489 7.977395 5.206380 13.563502 15.484010 9.950795 6.305124 17.845479 15.944859 17.012566 14.791858 2.184078 1.108798 12.389373 2.764131 18.154897 11.149883 2.179749 8.710526 7.579466 5.111608 16.490565 17.558267 16.568934 3.099653 2.542576 1.775677 0.000000 8.548450 2.962725 7.333829 3.180209 4.768682 7.679354 2.122299 4.692480 2.752726 6.308156 5.591107 4.264848 5.440655 2.857085 10.967674 12.364933 1.109152 9.876690 6.117043 2.181962 13.520804 4.143496 4.975468 7.456013 4.501810 6.314946 5.373905 10.908339 10.966399 12.506369 12.550338 0.000000 8.512953 2.733432 7.154559 3.201063 4.748072 7.657062 2.112146 4.580882 2.749392 6.285575 5.485685 4.194463 5.026920 2.732666 10.901959 12.299948 1.107913 9.839303 5.899004 2.190874 13.433052 4.145497 4.958862 7.428928 4.821855 5.882174 4.616289 10.976196 10.746683 12.575784 12.370166 1.772179 0.000000 9.497544 3.220922 6.133955 2.283399 6.551343 9.266024 1.035015 2.113400 3.901671 7.342406 5.257325 2.525047 3.898759 2.050105 11.761929 13.272292 2.168588 10.962310 5.092109 2.534690 14.197357 4.890705 6.257654 8.704857 3.061400 4.376236 4.024554 11.590314 11.558804 13.578672 13.548444 2.876273 2.931211 0.000000 2.121033 12.559632 16.925492 9.109302 5.401903 2.659821 11.156046 13.221031 7.505776 3.953845 15.332043 13.567087 14.619660 12.345379 2.200401 2.832038 9.920003 1.105482 15.701929 8.765247 4.263407 6.371000 5.109212 2.658828 14.105873 15.228895 14.170193 3.104215 2.536288 3.165730 2.600396 10.046345 9.862297 11.231445 0.000000 2.118916 12.714834 17.089866 9.128018 5.522616 2.809453 11.227465 13.304118 7.572175 3.993380 15.477365 13.657290 14.843104 12.455925 2.199286 2.829275 10.002218 1.105741 15.876273 8.818816 4.267717 6.400732 5.179905 2.737350 14.070122 15.465108 14.515467 2.538236 3.102375 2.607757 3.147755 9.984383 10.115546 11.266613 1.793144 0.000000 12.110416 4.506788 4.697483 4.827302 9.421823 12.080221 3.505536 1.023718 6.758021 10.044291 4.992517 2.115901 3.043498 3.337002 14.262376 15.799520 4.928423 13.599006 4.171818 5.385745 16.598422 7.616169 9.057246 11.439418 2.288854 2.809151 3.750921 14.001018 13.997898 16.142160 16.137513 5.458536 5.532441 2.879931 13.926950 13.932874 0.000000 11.403584 4.057925 4.935616 4.261771 8.695750 11.340455 3.004692 1.026561 6.080934 9.340787 4.980821 2.115534 2.714613 2.930281 13.550722 15.077158 4.326317 12.878726 4.206403 4.750814 15.886635 6.947555 8.348193 10.716632 2.967843 2.586967 2.908470 13.399858 13.197489 15.500109 15.323877 5.126174 4.669715 2.472484 13.101789 13.309742 1.694942 0.000000 5.161659 16.154397 20.175679 11.827675 9.449703 7.029389 14.330891 15.933419 10.910608 7.329840 18.879814 16.614417 17.812686 15.652298 2.834944 2.199117 13.337994 4.252035 19.039436 11.927100 1.106094 9.504922 8.726105 6.494075 17.081604 18.231847 17.512911 2.625517 3.162825 2.547717 3.107421 13.527248 13.546691 14.108059 4.830911 4.494042 16.425488 15.808649 0.000000 5.948011 17.079403 21.227410 12.985970 10.123300 7.445460 15.389672 17.119427 11.860679 8.195140 19.835999 17.721496 18.855541 16.675628 3.531184 2.199378 14.312048 4.733602 20.058721 12.966659 1.104831 10.512858 9.560076 7.156459 18.233151 19.321291 18.477774 3.823754 3.817154 2.524050 2.523001 14.492316 14.406664 15.250988 4.952217 4.955299 17.679609 16.960269 1.786232 0.000000 5.156590 16.026638 20.032967 11.810962 9.370598 6.959804 14.270864 15.862634 10.859002 7.302293 18.755237 16.537148 17.623971 15.559930 2.833235 2.197913 13.270979 4.243522 18.890173 11.883213 1.105985 9.480354 8.677411 6.453042 17.107265 18.030138 17.224881 3.175531 2.614089 3.107200 2.544841 13.566100 13.352855 14.077178 4.476389 4.827257 16.419525 15.633460 1.786273 1.786393 0.000000 4.731276 7.048954 11.005469 2.832348 3.163587 4.907422 5.124399 6.974815 2.122355 2.741903 9.690227 7.444732 8.762978 6.454954 6.982033 8.471761 4.218486 6.187354 9.869114 2.794314 9.445407 1.109031 2.186876 4.100999 7.819530 9.298478 8.636653 6.743057 6.972355 8.685332 8.860422 4.414076 4.767537 4.969932 6.653158 6.413041 7.544361 7.094086 9.322788 10.475105 9.485409 0.000000 4.693982 6.946544 10.860483 2.799041 3.185752 4.924485 5.093195 6.854154 2.120143 2.721979 9.616224 7.371730 8.482137 6.378911 6.898900 8.401623 4.206693 6.159859 9.712236 2.774923 9.335824 1.108713 2.191234 4.092578 7.976813 8.973028 8.160255 6.865473 6.636144 8.813805 8.633680 4.756135 4.424685 4.961045 6.410728 6.651798 7.548054 6.722245 9.361946 10.375900 9.189915 1.775657 0.000000 6.056397 5.205799 9.686079 3.253934 2.173521 5.097510 4.053241 6.549226 1.027916 3.832422 7.973173 6.477562 7.551496 5.092991 8.486474 9.843705 2.644532 7.336831 8.441639 2.118100 11.049352 2.116073 2.440177 4.894546 6.938414 8.336200 7.227360 8.559752 8.474991 10.030518 9.951255 2.682225 2.665420 4.491579 7.418737 7.517732 7.370028 6.675497 11.159192 11.992429 11.085437 2.857494 2.868002 0.000000 2.269515 9.190562 13.270860 5.054084 3.246785 3.231403 7.403450 9.235356 3.961465 1.024417 11.914502 9.749599 10.937572 8.705259 4.482649 5.987788 6.375722 3.765795 12.107610 4.981028 6.969244 2.543328 2.093623 2.064547 10.244768 11.452124 10.648516 4.398354 4.411009 6.328326 6.333835 6.636715 6.613219 7.286910 4.241201 4.230020 9.851328 9.176175 6.966205 7.995553 6.969560 2.587716 2.535210 4.343998 0.000000 14.729299 3.595434 2.572321 8.286915 10.796937 13.747345 5.586364 5.502757 8.818658 12.478837 1.019565 4.063380 3.405178 4.252600 17.138276 18.543154 6.386855 16.056091 2.065758 7.846847 19.679201 10.220299 11.130433 13.619305 3.832904 4.173562 3.737460 17.125146 17.017899 18.745566 18.641363 6.309024 6.307778 6.199103 16.105156 16.221230 5.860035 5.965761 19.722582 20.661258 19.620931 10.525315 10.514450 8.726372 12.761221 0.000000 12.962593 1.807241 3.247867 6.600834 9.070747 12.022263 3.906347 4.327733 7.056847 10.714519 1.037561 2.862085 2.583968 2.593867 15.365055 16.773294 4.631473 14.295421 2.088117 6.100456 17.901397 8.458681 9.372284 11.864596 2.942843 3.635571 2.685017 15.368882 15.228165 16.999589 16.866426 4.646034 4.513763 4.626327 14.340054 14.492446 4.927089 4.747913 17.959126 18.884875 17.830349 8.813711 8.734878 6.980955 10.994730 1.801797 0.000000 C13H23N5O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.1689999999998 AuxInfo=1/0/N:21,16,15,18,13,17,22,12,19,20,23,14,24,8,11,9,7,10,3,4,5,2,6,1/CRV:9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1,22.1,23.1/rA:47OO1O1O1O1O1NNNNNCCC3CCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;s12;s2s7s12;;s15;s7;s1s15;s3s11s13;s4s9s17;s16;s9;s5s10s22;s1s6s10;s12;s13;s13;s15;s15;s16;s16;s17;s17;s7;s18;s18;s8;s8;s21;s21;s21;s22;s22;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0300906 0.0408463 0.0395557 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= 18145 NPrTT= 92379 LenC2= 11383 LenP2D= 35073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.85D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 245 245 248 249 249 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1232.18558813709 -1232.23295129003 -0.047363152940 -1229.62719060801 2.605760682020 -1232.42024162680 -2.793051018784 -1232.69986251329 -0.279620886495 -1232.49687806591 0.202984447379 -1232.80437756896 -0.307499503044 -1232.85401711777 -0.049639548812 -1232.86054603239 -0.006528914625 -1232.86195712287 -0.001411090477 -1232.86199826427 -0.000041141403 -1232.86201127801 -0.000013013738 -1232.86208543944 -0.000074161429 -1232.86200750892 0.000077930521 -1232.86209380141 -0.000086292491 -1232.86209757377 -0.000003772364 -1232.86209767978 -0.000000106001 -1232.86209782390 -0.000000144129 -1232.86209783260 -0.000000008692 -1232.86209783303 -0.000000000435 -1232.86209783314 -0.000000000109 -1232.86209783317 -0.000000000033 -1232.86209783 22 1.227234384707e+03 -6.663577358163e+03 2.313651060770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 510000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 2.96D+02 5.53D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.16D+02 2.93D+00. 141 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 4.01D-01 7.46D-02. 141 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 4.35D-04 1.40D-03. 93 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 5.46D-08 1.96D-05. 13 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 5.62D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.16D-15 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 672 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.832 -6.127 188.713 0.244 -1.807 122.911 380.073 -1.674 391.439 2.088 -13.207 199.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4182.500S Wed Jul 5 00:02:55 2017 -18.82908 -18.78760 -18.78272 -18.75702 -18.74321 -18.70954 -14.08432 -14.05083 -14.02922 -13.99970 -13.98779 -10.08183 -10.05533 -10.02508 -10.00486 -9.98349 -9.97963 -9.97290 -9.95943 -9.95735 -9.91532 -9.91279 -9.90288 -9.89675 -1.04190 -1.00055 -0.97196 -0.96014 -0.95314 -0.91893 -0.89401 -0.87185 -0.85634 -0.82426 -0.79849 -0.74729 -0.72572 -0.69608 -0.68646 -0.67127 -0.63056 -0.59935 -0.57866 -0.56448 -0.55925 -0.54157 -0.53431 -0.51847 -0.51164 -0.49791 -0.47505 -0.47041 -0.46661 -0.45972 -0.45327 -0.44273 -0.43911 -0.43500 -0.42605 -0.42191 -0.41874 -0.41136 -0.40036 -0.39669 -0.39050 -0.38922 -0.37327 -0.37167 -0.36673 -0.36027 -0.35323 -0.34145 -0.33907 -0.33598 -0.33380 -0.32030 -0.31567 -0.31451 -0.31133 -0.30331 -0.30061 -0.28275 -0.27620 -0.26940 -0.24553 -0.24447 -0.23391 -0.22682 -0.22431 -0.20743 -0.20375 -0.17571 -0.09145 -0.04517 -0.03185 -0.02101 -0.00423 0.01573 0.02844 0.04707 0.05357 0.06664 0.07196 0.07559 0.08791 0.09341 0.10006 0.10271 0.10899 0.11134 0.11764 0.12246 0.12359 0.13284 0.13377 0.14086 0.14200 0.14708 0.15104 0.15682 0.16222 0.16370 0.16932 0.17030 0.17295 0.17857 0.18175 0.18926 0.19141 0.19845 0.20387 0.21404 0.21654 0.21726 0.22380 0.22809 0.23036 0.23695 0.24120 0.24431 0.25019 0.25630 0.25927 0.26848 0.27641 0.28106 0.28253 0.29432 0.29779 0.30157 0.30729 0.30980 0.31624 0.32976 0.33286 0.33497 0.34173 0.34494 0.34707 0.35986 0.36485 0.37018 0.37995 0.38879 0.38943 0.39886 0.40941 0.41499 0.42441 0.43805 0.44614 0.45488 0.46053 0.47046 0.47321 0.47986 0.48621 0.48841 0.49820 0.50555 0.50915 0.51107 0.52702 0.53629 0.54901 0.55095 0.56005 0.57336 0.58418 0.59189 0.60568 0.62097 0.62889 0.65799 0.68121 0.68696 0.70193 0.70808 0.72587 0.74013 0.74697 0.75476 0.76486 0.77080 0.78938 0.79739 0.80209 0.80637 0.82064 0.82339 0.83496 0.83817 0.84126 0.85831 0.86697 0.87330 0.90364 0.91218 0.91734 0.92358 0.94172 0.94492 0.95007 0.95344 0.96009 0.97986 0.99690 1.00455 1.01080 1.02782 1.03493 1.04525 1.06236 1.06595 1.07096 1.08172 1.08482 1.10040 1.10435 1.11300 1.14502 1.15814 1.16005 1.16588 1.20373 1.21940 1.22689 1.26870 1.28746 1.31214 1.36815 1.37213 1.39401 1.44765 1.48767 1.51659 1.60984 1.63441 1.64922 1.67668 1.69545 1.69728 22.34364 22.38385 22.39290 22.41059 22.46353 22.46559 22.55408 22.56041 22.58557 22.60183 22.61863 22.64302 22.64644 31.43216 31.45060 31.47206 31.47736 31.51519 41.47834 41.50096 41.50231 41.52866 41.55334 41.57106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O N N N 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 H H H H H H H H H -0.305531 -0.332615 -0.280225 -0.284711 -0.201386 -0.191957 -0.345040 -0.631624 -0.363230 -0.422132 -0.610679 -0.227690 -0.496136 0.242600 -0.369025 -0.345039 -0.461636 -0.257966 0.162908 0.211787 -0.684203 -0.466612 0.215116 0.316142 0.262453 0.234207 0.234943 0.210447 0.209671 0.199546 0.199556 0.259502 0.264972 0.403935 0.233568 0.230095 0.296814 0.287559 0.212327 0.222505 0.212634 0.271649 0.269150 0.359538 0.351798 0.317858 0.384157 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N N N N C C C C C C C C C C C C C -0.305531 -0.332615 -0.280225 -0.284711 -0.201386 -0.191957 0.058896 -0.047251 -0.003692 -0.070334 0.091335 0.034762 -0.026986 0.242600 0.051093 0.054063 0.062839 0.205697 0.162908 0.211787 -0.036737 0.074187 0.215116 0.316142 0.00000 -4.01561059e+00 1.51845257e+00 -2.22198190e-01 3.01831819e+02 -6.12703005e+00 1.88712766e+02 2.44445900e-01 -1.80673872e+00 1.22910572e+02 -6.2289 -0.0014 0.0012 0.0020 0.3511 4.1844 8.1315 14.6141 21.1728 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3167 13.9606 20.8342 21.8558 33.1877 43.6729 46.9768 53.3689 57.5822 80.9211 85.1506 93.0225 106.5056 111.7273 114.4119 121.9188 154.4388 161.6875 179.1118 189.2686 198.8317 229.0238 234.5317 251.6982 260.9126 284.1066 295.5027 308.7207 338.1710 359.4134 406.0490 411.4102 447.1775 466.0364 516.4938 527.7414 538.6981 563.9497 567.7965 608.2459 628.6263 663.9655 673.6709 676.7498 677.4282 715.2059 721.6065 730.6070 740.6032 744.1248 798.7383 856.9991 866.1120 869.4472 880.5516 890.8276 906.8543 932.5203 934.7837 941.4726 967.9017 980.8091 981.2883 987.6033 1014.9088 1041.5382 1078.6023 1080.9816 1101.0315 1124.1999 1125.4173 1134.3466 1141.5049 1150.6151 1160.7806 1170.1965 1194.3475 1197.1687 1206.8757 1208.6772 1214.4114 1231.1963 1272.9490 1273.8396 1280.1491 1288.9086 1296.9159 1315.4602 1344.9869 1347.1703 1350.6383 1364.2468 1373.0386 1395.2747 1445.0769 1460.9179 1469.2532 1470.4269 1473.0124 1474.2587 1478.6972 1481.8083 1483.9681 1491.3630 1501.6133 1568.4578 1612.4095 1629.9543 1636.6477 1647.6816 1649.5657 1706.3511 2970.5028 2972.1107 2972.2547 2978.0327 2992.4742 2999.2481 3005.7159 3010.7011 3012.8627 3015.5695 3017.2403 3047.5414 3072.6647 3079.7521 3082.1982 3091.7934 3245.3873 3362.2974 3454.7389 3465.9307 3521.9286 3582.9272 3607.7480 6.3357 4.3325 5.6487 4.7858 4.3320 4.5779 4.9545 3.6745 3.3761 8.5200 5.1664 7.7571 3.2116 2.2217 3.9472 4.8277 4.8162 2.8959 2.6370 3.0686 5.8481 2.7679 1.4043 5.5254 5.2087 3.6672 1.5571 7.7016 5.4467 3.4526 3.0463 2.3337 6.2472 3.9697 4.7645 2.8609 2.6807 3.1610 3.3122 1.7103 4.8843 4.4824 1.3821 2.4984 1.2418 2.3607 3.0257 2.9759 1.0770 4.1282 1.1394 5.2669 1.2613 2.9381 1.2587 2.5334 2.0054 1.3091 2.6460 2.7637 5.0708 5.6089 2.1617 2.1410 3.7749 3.4752 2.3415 2.3586 5.1645 2.5687 1.9281 2.6464 1.9032 1.5136 3.1430 1.3612 1.3424 2.2231 1.0858 1.0962 1.3299 1.7511 1.2809 1.1633 1.3164 1.0841 1.3406 1.4989 1.5366 1.5849 2.2286 1.7571 1.5042 1.2139 1.0924 2.0112 1.0910 1.0984 1.0954 1.1317 1.0423 1.2405 2.2183 1.1069 2.3129 2.7781 5.1764 2.0669 5.3229 1.2137 4.0370 10.6705 1.0594 1.0588 1.0601 1.0368 1.0597 1.0714 1.0567 1.0752 1.1011 1.1004 1.0991 1.1037 1.1026 1.0997 1.1067 1.0995 1.0665 1.0767 1.0464 1.0780 1.0770 1.0970 1.0880 0.0002 0.0005 0.0014 0.0013 0.0028 0.0051 0.0064 0.0062 0.0066 0.0329 0.0221 0.0395 0.0215 0.0163 0.0304 0.0423 0.0677 0.0446 0.0498 0.0648 0.1362 0.0855 0.0455 0.2062 0.2089 0.1744 0.0801 0.4325 0.3670 0.2628 0.2959 0.2327 0.7360 0.5080 0.7488 0.4695 0.4583 0.5923 0.6291 0.3728 1.1372 1.1643 0.3696 0.6742 0.3358 0.7115 0.9283 0.9359 0.3481 1.3468 0.4283 2.2791 0.5574 1.3086 0.5750 1.1845 0.9717 0.6707 1.3622 1.4433 2.7989 3.1790 1.2264 1.2303 2.2909 2.2211 1.6050 1.6238 3.6888 1.9127 1.4388 2.0063 1.4611 1.1806 2.4952 1.0982 1.1282 1.8773 0.9318 0.9436 1.1556 1.5639 1.2229 1.1122 1.2711 1.0611 1.3286 1.5282 1.6378 1.6947 2.3953 1.9268 1.6708 1.3923 1.3441 2.5291 1.3876 1.3992 1.4003 1.4492 1.3428 1.6048 2.8782 1.4505 3.0727 4.0266 7.9291 3.2353 8.4006 1.9414 6.4721 18.3050 5.5074 5.5107 5.5177 5.4174 5.5913 5.6786 5.6246 5.7423 5.8891 5.8959 5.8954 6.0394 6.1335 6.1453 6.1945 6.1925 6.6180 7.1718 7.3580 7.6295 7.8708 8.2975 8.3434 0.6310 0.0674 0.5715 0.0447 1.1508 3.0855 0.4291 0.4027 4.3297 3.4947 3.5934 10.1084 0.4427 0.1393 12.9837 1.0976 1.4624 3.4862 19.6398 1.8899 33.3485 13.4238 7.0371 11.4910 7.5950 15.0772 10.9487 5.3453 65.3189 10.1546 10.7793 19.1211 5.6516 4.8314 12.7312 13.7104 3.0749 1.2152 32.8035 48.1863 17.9435 10.0125 104.8778 160.3582 21.7400 103.0935 63.1171 96.2965 12.0366 21.8945 0.4251 11.8359 99.2272 8.5733 134.7531 19.6206 4.9944 8.3089 22.0387 18.4241 5.7456 306.4851 22.7400 0.3831 5.2015 89.1138 44.5816 13.0836 102.0595 37.6607 6.5134 278.8651 150.6459 7.9037 35.2391 5.6851 29.0615 25.3925 0.0548 5.8834 0.0881 10.0274 3.4101 0.5925 19.2598 0.1940 3.7075 37.4779 4.3969 9.3633 48.7905 29.2926 40.3615 6.7478 11.1069 1553.7045 37.2819 78.1979 0.4284 88.7134 14.1746 76.4771 67.1767 34.0426 37.2241 544.0598 158.7102 21.6229 299.2223 45.6398 50.0830 288.6101 74.6611 23.1212 12.9277 29.2421 20.4094 1.0958 35.8638 18.5175 9.0856 5.7420 15.0197 4.0569 17.4582 46.0035 101.3782 10.4992 595.4377 122.2650 1.5331 136.2441 36.5526 6.2180 69.0119 8 8 8 8 8 8 7 7 7 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 1 1 1 1 1 1 1 1 1 0.01 0.00 0.02 0.00 -0.01 -0.03 -0.04 0.05 0.26 0.00 -0.03 -0.17 0.00 -0.02 -0.09 0.00 0.00 0.02 0.00 -0.03 -0.12 -0.03 -0.01 -0.03 0.01 -0.03 -0.17 0.01 -0.01 -0.06 0.00 0.03 0.16 -0.01 0.00 0.02 -0.08 0.02 0.10 0.00 -0.01 -0.05 0.03 0.02 0.10 0.03 0.04 0.17 0.01 -0.03 -0.17 0.02 0.01 0.09 -0.04 0.04 0.18 0.01 -0.03 -0.17 0.04 0.05 0.17 0.01 -0.03 -0.16 0.01 -0.02 -0.10 0.01 0.00 0.00 0.06 0.00 0.05 -0.10 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